format-version: 1.2 data-version: releases/2019-05-15 ontology: mco property_value: http://purl.obolibrary.org/obo/createdBy "Citlalli Mejía Almonte\nVíctor Tierrafría\nManuel Camacho\nSocorro Castro Gama\nJulio Collado Vides" xsd:string property_value: MCO:0000382 "" xsd:string property_value: MCO:0000382 "Microbial Conditions Ontology contains terms to describe growth conditions in microbiological experiments. The first version is based on gene regulation experiments in Escherichia coli K-12. It is being used in RegulonDB to link growth conditions to gene regulation data." xsd:string owl-axioms: Prefix(owl:=)\nPrefix(rdf:=)\nPrefix(xml:=)\nPrefix(xsd:=)\nPrefix(rdfs:=)\n\n\nOntology(\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(Class())\nDeclaration(AnnotationProperty())\nDeclaration(AnnotationProperty())\nDeclaration(AnnotationProperty())\n############################\n# Annotation Properties\n############################\n\n# Annotation Property: (BFO OWL specification label)\n\nSubAnnotationPropertyOf( rdfs:label)\n\n# Annotation Property: (BFO CLIF specification label)\n\nSubAnnotationPropertyOf( rdfs:label)\n\n\n\n############################\n# Classes\n############################\n\n# Class: (entity)\n\nSubClassOf( owl:Thing)\n\n# Class: (mco)\n\nSubClassOf( owl:Thing)\n\n# Class: (lysogenic mutant)\n\n\n# Class: (transposable element mutant)\n\n\n# Class: (knockin mutant)\n\n\n# Class: (λ(soxR))\n\n\n# Class: (λ(truncated soxR))\n\n\n# Class: (Φ(soxR))\n\n\n# Class: (OD600 of 0.3)\n\n\n# Class: (OD600 from 0.4 to 0.5)\n\n\n# Class: (OD600 of 0.25)\n\n\n# Class: (OD600 of 1.5)\n\n\n# Class: (OD600 of 0.5)\n\n\n# Class: (OD600 below 0.7)\n\n\n# Class: (OD600 of 0.4)\n\n\n# Class: (OD600 from 0.4 to 0.6)\n\n\n# Class: (OD600 of 0.65)\n\n\n# Class: (greA overexpression mutant)\n\n\n# Class: (mlc knockout mutant)\n\n\n# Class: (nanR knockout mutant)\n\n\n# Class: (allS knockout mutant)\n\n\n# Class: (arcA knockout mutant)\n\n\n# Class: (cra knockout mutant)\n\n\n# Class: (crp knockout mutant)\n\n\n# Class: (cyaA knockout mutant)\n\n\n# Class: (fhlA knockout mutant)\n\n\n# Class: (fnr knockout mutant)\n\n\n# Class: (himA knockout mutant)\n\n\n# Class: (hydG knockout mutant)\n\n\n# Class: (iclR knockout mutant)\n\n\n# Class: (ihfB knockout mutant)\n\n\n# Class: (lrp knockout mutant)\n\n\n# Class: (bioA knockout mutant)\n\n\n# Class: (metC knockout mutant)\n\n\n# Class: (metE knockout mutant)\n\n\n# Class: (metR knockout mutant)\n\n\n# Class: (narL knockout mutant)\n\n\n# Class: (bioD knockout mutant)\n\n\n# Class: (oxyR knockout mutant)\n\n\n# Class: (pdhR knockout mutant)\n\n\n# Class: (relA knockout mutant)\n\n\n# Class: (rpoS knockout mutant)\n\n\n# Class: (rsd knockout mutant)\n\n\n# Class: (sdiA knockout mutant)\n\n\n# Class: (soxR knockout mutant)\n\n\n# Class: (soxS knockout mutant)\n\n\n# Class: (spoT knockout mutant)\n\n\n# Class: (yiaJ knockout mutant)\n\n\n# Class: (zntR knockout mutant)\n\n\n# Class: (znuA knockout mutant)\n\n\n# Class: (znuB knockout mutant)\n\n\n# Class: (marA knockout mutant)\n\n\n# Class: (pyrimidine limitation)\n\n\n# Class: (iron limitation)\n\n\n# Class: (carbon limitation)\n\n\n# Class: (nitrogen limitation)\n\n\n# Class: (phosphate limitation)\n\n\n# Class: (potassium limitation)\n\n\n# Class: (nlpE overexpression mutant)\n\n\n# Class: (ompC overexpression mutant)\n\n\n# Class: (ompF overexpression mutant)\n\n\n# Class: (ompX overexpression mutant)\n\n\n# Class: (rpoE overexpression mutant)\n\n\n# Class: (28.0 C)\n\n\n# Class: (30.0 C)\n\n\n# Class: (32.0 C)\n\n\n# Class: (37.0 C)\n\n\n# Class: (hydrogen peroxide 100 µM)\n\n\n# Class: (hydrogen peroxide 120 µM)\n\n\n# Class: (sodium chloride 0.35 M)\n\n\n# Class: (acetate 0.009%)\n\n\n# Class: (acetate 0.4%)\n\n\n# Class: (acetate 4 g/L)\n\n\n# Class: (acetate 50 mM)\n\n\n# Class: (glycerol 0.4%)\n\n\n# Class: (glycerol 1%)\n\n\n# Class: (nalidixic acid 160 µM)\n\n\n# Class: (nitrate 50 mM)\n\n\n# Class: (OD650 of 0.2)\n\n\n# Class: (OD650 of 0.4)\n\n\n# Class: (OD650 of 0.5)\n\n\n# Class: (OD650 of 0.8)\n\n\n# Class: (OD650 from 0.5 to 0.7)\n\n\n# Class: (allR knockout mutant)\n\n\n# Class: (arsR knockout mutant)\n\n\n# Class: (pH 5.0)\n\n\n# Class: (pH 5.8)\n\n\n# Class: (pH 6.0)\n\n\n# Class: (pH 6.5)\n\n\n# Class: (pH 7.6)\n\n\n# Class: (lag phase)\n\n\n# Class: (acceleration phase)\n\n\n# Class: (exponential phase)\n\n\n# Class: (retardation phase)\n\n\n# Class: (stationary phase)\n\n\n# Class: (phase of decline)\n\n\n# Class: (early exponential phase)\n\n\n# Class: (early stationary phase)\n\n\n# Class: (early to mid exponential phase)\n\n\n# Class: (late exponential phase)\n\n\n# Class: (mid exponential phase)\n\n\n# Class: (mid to late exponential phase)\n\n\n# Class: (hydH knockout mutant)\n\n\n# Class: (leuO overexpression mutant)\n\n\n# Class: (marR knockout mutant)\n\n\n# Class: (marB knockout mutant)\n\n\n# Class: (nrdA knockout mutant)\n\n\n# Class: (nrdB knockout mutant)\n\n\n# Class: (growth rate of 0.08 h-1)\n\n\n# Class: (growth rate of 0.11 h-1)\n\n\n# Class: (growth rate of 0.1 h-1)\n\n\n# Class: (growth rate of 0.2 h-1)\n\n\n# Class: (growth rate of 0.21 h-1)\n\n\n# Class: (growth rate of 0.26 h-1)\n\n\n# Class: (growth rate of 0.29 h-1)\n\n\n# Class: (growth rate of 0.3 h-1)\n\n\n# Class: (growth rate of 0.31 h-1)\n\n\n# Class: (growth rate of 0.36 h-1)\n\n\n# Class: (growth rate of 0.39 h-1)\n\n\n# Class: (growth rate of 0.4 h-1)\n\n\n# Class: (growth rate of 0.46 h-1)\n\n\n# Class: (growth rate of 0.48 h-1)\n\n\n# Class: (growth rate of 0.6 h-1)\n\n\n# Class: (growth rate of 0.7 h-1)\n\n\n# Class: (butan-1-ol 0.8% vol/vol)\n\n\n# Class: (butan-1-ol 0.9% vol/vol)\n\n\n# Class: (butan-1-ol 1% vol/vol)\n\n\n# Class: (bicozamycin 100 mcg/ml)\n\n\n# Class: (bicozamycin 10 mcg/ml)\n\n\n# Class: (bicozamycin 25 mcg/ml)\n\n\n# Class: (hydrogen peroxide 0.01 mM)\n\n\n# Class: (nrdB overexpression mutant)\n\n\n# Class: (umuD overexpression mutant)\n\n\n# Class: (recA overexpression mutant)\n\n\n# Class: (cpxR overexpression mutant)\n\n\n# Class: (nupC overexpression mutant)\n\n\n# Class: (galF overexpression mutant)\n\n\n# Class: (accA overexpression mutant)\n\n\n# Class: (mcrB overexpression mutant)\n\n\n# Class: (menC overexpression mutant)\n\n\n# Class: (cspF overexpression mutant)\n\n\n# Class: (dpiA overexpression mutant)\n\n\n# Class: (accC overexpression mutant)\n\n\n# Class: (ruvA overexpression mutant)\n\n\n# Class: (minD overexpression mutant)\n\n\n# Class: (uspA overexpression mutant)\n\n\n# Class: (folA overexpression mutant)\n\n\n# Class: (hlpA overexpression mutant)\n\n\n# Class: (xylR overexpression mutant)\n\n\n# Class: (pyrC overexpression mutant)\n\n\n# Class: (ghoS overexpression mutant)\n\n\n# Class: (ihfB overexpression mutant)\n\n\n# Class: (yebF overexpression mutant)\n\n\n# Class: (fadR overexpression mutant)\n\n\n# Class: (dinP overexpression mutant)\n\n\n# Class: (nrdA overexpression mutant)\n\n\n# Class: (holD overexpression mutant)\n\n\n# Class: (fklB overexpression mutant)\n\n\n# Class: (rpoS overexpression mutant)\n\n\n# Class: (mqsR overexpression mutant)\n\n\n# Class: (gyrI overexpression mutant)\n\n\n# Class: (greB overexpression mutant)\n\n\n# Class: (mprA overexpression mutant)\n\n\n# Class: (dinI overexpression mutant)\n\n\n# Class: (relE overexpression mutant)\n\n\n# Class: (mqsA overexpression mutant)\n\n\n# Class: (rpoH overexpression mutant)\n\n\n# Class: (yoeB overexpression mutant)\n\n\n# Class: (rimI overexpression mutant)\n\n\n# Class: (gyrA overexpression mutant)\n\n\n# Class: (minE overexpression mutant)\n\n\n# Class: (rstB overexpression mutant)\n\n\n# Class: (mazF overexpression mutant)\n\n\n# Class: (dnaN overexpression mutant)\n\n\n# Class: (uvrA overexpression mutant)\n\n\n# Class: (dnaT overexpression mutant)\n\n\n# Class: (ldrA overexpression mutant)\n\n\n# Class: (ruvC overexpression mutant)\n\n\n# Class: (sulA overexpression mutant)\n\n\n# Class: (sdiA overexpression mutant)\n\n\n# Class: (gcvR overexpression mutant)\n\n\n# Class: (dnaA overexpression mutant)\n\n\n# Class: (hcaR overexpression mutant)\n\n\n# Class: (murI overexpression mutant)\n\n\n# Class: (bglJ overexpression mutant)\n\n\n# Class: (accD overexpression mutant)\n\n\n# Class: (yfjF overexpression mutant)\n\n\n# Class: (rraA overexpression mutant)\n\n\n# Class: (menB overexpression mutant)\n\n\n# Class: (hscA overexpression mutant)\n\n\n# Class: (accB overexpression mutant)\n\n\n# Class: (zipA overexpression mutant)\n\n\n# Class: (crcB overexpression mutant)\n\n\n# Class: (sbcB overexpression mutant)\n\n\n# Class: (mcrC overexpression mutant)\n\n\n# Class: (lexA overexpression mutant)\n\n\n# Class: (hydrogen peroxide 0.3mM)\n\n\n# Class: (aceE knockout mutant)\n\n\n# Class: (adiA knockout mutant)\n\n\n# Class: (appY knockout mutant)\n\n\n# Class: (argR knockout mutant)\n\n\n# Class: (cadA knockout mutant)\n\n\n# Class: (cadB knockout mutant)\n\n\n# Class: (cnu knockout mutant)\n\n\n# Class: (cpxA knockout mutant)\n\n\n# Class: (creB knockout mutant)\n\n\n# Class: (crl knockout mutant)\n\n\n# Class: (cueO knockout mutant)\n\n\n# Class: (cysB knockout mutant)\n\n\n# Class: (cysQ knockout mutant)\n\n\n# Class: (dam knockout mutant)\n\n\n# Class: (dksA knockout mutant)\n\n\n# Class: (dnaJ knockout mutant)\n\n\n# Class: (dppA knockout mutant)\n\n\n# Class: (dppB knockout mutant)\n\n\n# Class: (dppC knockout mutant)\n\n\n# Class: (dppD knockout mutant)\n\n\n# Class: (dppF knockout mutant)\n\n\n# Class: (eno knockout mutant)\n\n\n# Class: (fis knockout mutant)\n\n\n# Class: (flhC knockout mutant)\n\n\n# Class: (flhD knockout mutant)\n\n\n# Class: (fur knockout mutant)\n\n\n# Class: (gadB knockout mutant)\n\n\n# Class: (gadW knockout mutant)\n\n\n# Class: (gadX knockout mutant)\n\n\n# Class: (gcvP knockout mutant)\n\n\n# Class: (gcvT knockout mutant)\n\n\n# Class: (grxA knockout mutant)\n\n\n# Class: (gss knockout mutant)\n\n\n# Class: (hda knockout mutant)\n\n\n# Class: (hcaR knockout mutant)\n\n\n# Class: (hdeA knockout mutant)\n\n\n# Class: (hdeB knockout mutant)\n\n\n# Class: (hfq knockout mutant)\n\n\n# Class: (hha knockout mutant)\n\n\n# Class: (hmp knockout mutant)\n\n\n# Class: (hns knockout mutant)\n\n\n# Class: (hslJ knockout mutant)\n\n\n# Class: (ihfA knockout mutant)\n\n\n# Class: (iscR knockout mutant)\n\n\n# Class: (kdpE knockout mutant)\n\n\n# Class: (ldcC knockout mutant)\n\n\n# Class: (lexA knockout mutant)\n\n\n# Class: (lon knockout mutant)\n\n\n# Class: (lsrK knockout mutant)\n\n\n# Class: (lsrR knockout mutant)\n\n\n# Class: (luxS knockout mutant)\n\n\n# Class: (mazF knockout mutant)\n\n\n# Class: (melR knockout mutant)\n\n\n# Class: (metJ knockout mutant)\n\n\n# Class: (mgrR knockout mutant)\n\n\n# Class: (mnmE knockout mutant)\n\n\n# Class: (mntR knockout mutant)\n\n\n# Class: (mqsR knockout mutant)\n\n\n# Class: (mutS knockout mutant)\n\n\n# Class: (narP knockout mutant)\n\n\n# Class: (narX knockout mutant)\n\n\n# Class: (norR knockout mutant)\n\n\n# Class: (nusA knockout mutant)\n\n\n# Class: (nusG knockout mutant)\n\n\n# Class: (pgi knockout mutant)\n\n\n# Class: (phoB knockout mutant)\n\n\n# Class: (phoH knockout mutant)\n\n\n# Class: (phoP knockout mutant)\n\n\n# Class: (phoQ knockout mutant)\n\n\n# Class: (phoU knockout mutant)\n\n\n# Class: (pnp knockout mutant)\n\n\n# Class: (ppsA knockout mutant)\n\n\n# Class: (ptsN knockout mutant)\n\n\n# Class: (qor knockout mutant)\n\n\n# Class: (qseB knockout mutant)\n\n\n# Class: (qseC knockout mutant)\n\n\n# Class: (recA knockout mutant)\n\n\n# Class: (recE knockout mutant)\n\n\n# Class: (rhlB knockout mutant)\n\n\n# Class: (ribB knockout mutant)\n\n\n# Class: (rne knockout mutant)\n\n\n# Class: (rng knockout mutant)\n\n\n# Class: (rpoN knockout mutant)\n\n\n# Class: (rraA knockout mutant)\n\n\n# Class: (rseA knockout mutant)\n\n\n# Class: (rutR knockout mutant)\n\n\n# Class: (seqA knockout mutant)\n\n\n# Class: (sgrR knockout mutant)\n\n\n# Class: (sgrS knockout mutant)\n\n\n# Class: (speA knockout mutant)\n\n\n# Class: (speB knockout mutant)\n\n\n# Class: (speC knockout mutant)\n\n\n# Class: (speD knockout mutant)\n\n\n# Class: (speE knockout mutant)\n\n\n# Class: (speF knockout mutant)\n\n\n# Class: (spy knockout mutant)\n\n\n# Class: (stpA knockout mutant)\n\n\n# Class: (sucA knockout mutant)\n\n\n# Class: (sucB knockout mutant)\n\n\n# Class: (tnaA knockout mutant)\n\n\n# Class: (trpE knockout mutant)\n\n\n# Class: (trpR knockout mutant)\n\n\n# Class: (ubiE knockout mutant)\n\n\n# Class: (ycaD knockout mutant)\n\n\n# Class: (yceB knockout mutant)\n\n\n# Class: (yceP knockout mutant)\n\n\n# Class: (ycfR knockout mutant)\n\n\n# Class: (ychH knockout mutant)\n\n\n# Class: (ydcR knockout mutant)\n\n\n# Class: (ygiN knockout mutant)\n\n\n# Class: (ygiW knockout mutant)\n\n\n# Class: (yjbJ knockout mutant)\n\n\n# Class: (yjiR knockout mutant)\n\n\n# Class: (yliH knockout mutant)\n\n\n# Class: (ymgB knockout mutant)\n\n\n# Class: (yncC knockout mutant)\n\n\n# Class: (yqhC knockout mutant)\n\n\n# Class: (cobB knockout mutant)\n\n\n# Class: (nsrR knockout mutant)\n\n\n# Class: (patZ knockout mutant)\n\n\n# Class: (mazE knockout mutant)\n\n\n# Class: (bdcA knockout mutant)\n\n\n# Class: (ybjN knockout mutant)\n\n\n# Class: (yjjP knockout mutant)\n\n\n# Class: (bglJ knockout mutant)\n\n\n# Class: (trpA knockout mutant)\n\n\n# Class: (yjjQ knockout mutant)\n\n\n# Class: (rcsB knockout mutant)\n\n\n# Class: (rimO knockout mutant)\n\n\n# Class: (pflB knockout mutant)\n\n\n# Class: (ycaO knockout mutant)\n\n\n# Class: (ldhA knockout mutant)\n\n\n# Class: (leuO knockout mutant)\n\n\n# Class: (hydrogen peroxide 1 mM)\n\n\n# Class: (OD600 of 0.03)\n\n\n# Class: (OD600 of 0.05)\n\n\n# Class: (OD600 of 0.1)\n\n\n# Class: (OD600 of 0.15)\n\n\n# Class: (OD600 of 0.2)\n\n\n# Class: (OD600 of 0.35)\n\n\n# Class: (OD600 of 0.6)\n\n\n# Class: (OD600 of 0.7)\n\n\n# Class: (OD600 of 0.8)\n\n\n# Class: (OD600 of 0.9)\n\n\n# Class: (OD600 of 0.95)\n\n\n# Class: (OD600 of 1.0)\n\n\n# Class: (OD600 of 1.1)\n\n\n# Class: (OD600 of 1.6)\n\n\n# Class: (OD600 of 1.7)\n\n\n# Class: (OD600 of 10)\n\n\n# Class: (OD600 of 15)\n\n\n# Class: (OD600 of 2)\n\n\n# Class: (OD600 of 2.4)\n\n\n# Class: (OD600 of 4)\n\n\n# Class: (OD600 of 1.3)\n\n\n# Class: (OD600 of 2.7)\n\n\n# Class: (OD600 of 4.5)\n\n\n# Class: (OD600 of 4.7)\n\n\n# Class: (OD600 of 4.8)\n\n\n# Class: (20.0 C)\n\n\n# Class: (25.0 C)\n\n\n# Class: (26.0 C)\n\n\n# Class: (33.0 C)\n\n\n# Class: (34.0 C)\n\n\n# Class: (35.7 C)\n\n\n# Class: (23.0 C)\n\n\n# Class: (16.0 C)\n\n\n# Class: (15.0 C)\n\n\n# Class: (hydrogen peroxide 2mM)\n\n\n# Class: (pH 5.5)\n\n\n# Class: (pH 4.5)\n\n\n# Class: (pH 5.7)\n\n\n# Class: (pH 8.5)\n\n\n# Class: (pH 8.7)\n\n\n# Class: (pH 11.8)\n\n\n# Class: (pH 3.5)\n\n\n# Class: (pH 5.3)\n\n\n# Class: (pH 7.4)\n\n\n# Class: (hydrogen peroxide 5.88mM)\n\n\n# Class: (hydrogen peroxide 10mM)\n\n\n# Class: (hydrogen peroxide 20mM)\n\n\n# Class: (hydrogen peroxide 30mM)\n\n\n# Class: (acetate 2 g/L)\n\n\n# Class: (ethanol 1.5% vol/vol)\n\n\n# Class: (ethanol 15% vol/vol)\n\n\n# Class: (ethanol 2% vol/vol)\n\n\n# Class: (ethanol 20% vol/vol)\n\n\n# Class: (ethanol 3% vol/vol)\n\n\n# Class: (ethanol 4% vol/vol)\n\n\n# Class: (glycerol 0.001 g/L)\n\n\n# Class: (glycerol 0.1 g/L)\n\n\n# Class: (glycerol 0.4 g/L)\n\n\n# Class: (glycerol 0.68 g/L)\n\n\n# Class: (glycerol 1 g/L)\n\n\n# Class: (glycerol 2 g/L)\n\n\n# Class: (glycerol 4 g/L)\n\n\n# Class: (indole 0.1mM)\n\n\n# Class: (indole 0.5M)\n\n\n# Class: (indole 1 mM)\n\n\n# Class: (nalidixic acid 10µg/ml)\n\n\n# Class: (nalidixic acid 100µg/ml)\n\n\n# Class: (nitrate 0.01 M)\n\n\n# Class: (nitrate 0.02 M)\n\n\n# Class: (norfloxacin 0.025 µg/ml)\n\n\n# Class: (norfloxacin 0.05 µg/ml)\n\n\n# Class: (norfloxacin 0.075 µg/ml)\n\n\n# Class: (norfloxacin 1 µg/mL)\n\n\n# Class: (norfloxacin 2.5 µg/ml)\n\n\n# Class: (sodium chloride 0.3 M)\n\n\n# Class: (sodium chloride 0.55 M)\n\n\n# Class: (sodium chloride 1 M)\n\n\n# Class: (sodium chloride 1.37 M)\n\n\n# Class: (sodium chloride 2 M)\n\n\n# Class: (sodium chloride 3.5 M)\n\n\n# Class: (sodium chloride 4 M)\n\n\n# Class: (sodium chloride 4.5 M)\n\n\n# Class: (sodium chloride 5.5 M)\n\n\n# Class: (sodium chloride 5 M)\n\n\n# Class: (sodium chloride 10 M)\n\n\n# Class: (OD650 from 0.3 to 0.4)\n\n\n# Class: (OD650 from 0.3 to 0.5)\n\n\n# Class: (OD650 from 0.3 to 0.6)\n\n\n# Class: (altered growth rate)\n\n\n# Class: (increased temperature)\n\n\n# Class: (decreased temperature)\n\n\n\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nDisjointClasses( )\nAnnotationAssertion(rdfs:comment \"\")\nAnnotationAssertion( \"EO:0001036\"^^xsd:string)\nAnnotationAssertion( \"EO:0001037\"^^xsd:string)\nAnnotationAssertion( \"EO:0001038\"^^xsd:string)\nAnnotationAssertion( \"EO:0007178\"^^xsd:string)\n) [Term] id: BFO:0000001 name: entity property_value: BFO:0000179 "entity" xsd:string property_value: BFO:0000180 "Entity" xsd:string property_value: editor_note "BFO 2 Reference: In all areas of empirical inquiry we encounter general terms of two sorts. First are general terms which refer to universals or types:animaltuberculosissurgical procedurediseaseSecond, are general terms used to refer to groups of entities which instantiate a given universal but do not correspond to the extension of any subuniversal of that universal because there is nothing intrinsic to the entities in question by virtue of which they – and only they – are counted as belonging to the given group. Examples are: animal purchased by the Emperortuberculosis diagnosed on a Wednesdaysurgical procedure performed on a patient from Stockholmperson identified as candidate for clinical trial #2056-555person who is signatory of Form 656-PPVpainting by Leonardo da VinciSuch terms, which represent what are called ‘specializations’ in [81" xsd:string property_value: editor_note "Entity doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. For example Werner Ceusters 'portions of reality' include 4 sorts, entities (as BFO construes them), universals, configurations, and relations. It is an open question as to whether entities as construed in BFO will at some point also include these other portions of reality. See, for example, 'How to track absolutely everything' at http://www.referent-tracking.com/_RTU/papers/CeustersICbookRevised.pdf" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000004", comment="per discussion with Barry Smith", http://www.w3.org/2000/01/rdf-schema#seeAlso="http://www.referent-tracking.com/_RTU/papers/CeustersICbookRevised.pdf"} property_value: IAO:0000112 "Julius Caesar" xsd:string property_value: IAO:0000112 "the Second World War" xsd:string property_value: IAO:0000112 "Verdi’s Requiem" xsd:string property_value: IAO:0000112 "your body mass index" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000600 "An entity is anything that exists or has existed or will exist. (axiom label in BFO2 Reference: [001-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/001-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000002 name: continuant def: "An entity that exists in full at any time in which it exists at all, persists through time while maintaining its identity and has no temporal parts." [] is_a: BFO:0000001 ! entity disjoint_from: BFO:0000003 ! occurrent property_value: BFO:0000179 "continuant" xsd:string property_value: BFO:0000180 "Continuant" xsd:string property_value: editor_note "BFO 2 Reference: Continuant entities are entities which can be sliced to yield parts only along the spatial dimension, yielding for example the parts of your table which we call its legs, its top, its nails. ‘My desk stretches from the window to the door. It has spatial parts, and can be sliced (in space) in two. With respect to time, however, a thing is a continuant.’ [60, p. 240" xsd:string property_value: editor_note "Continuant doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. For example, in an expansion involving bringing in some of Ceuster's other portions of reality, questions are raised as to whether universals are continuants" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000007"} property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000600 "A continuant is an entity that persists, endures, or continues to exist through time while maintaining its identity. (axiom label in BFO2 Reference: [008-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/008-002"} property_value: IAO:0000601 "if b is a continuant and if, for some t, c has_continuant_part b at t, then c is a continuant. (axiom label in BFO2 Reference: [126-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/126-001"} property_value: IAO:0000601 "if b is a continuant and if, for some t, cis continuant_part of b at t, then c is a continuant. (axiom label in BFO2 Reference: [009-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/009-002"} property_value: IAO:0000601 "if b is a material entity, then there is some temporal interval (referred to below as a one-dimensional temporal region) during which b exists. (axiom label in BFO2 Reference: [011-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/011-002"} property_value: IAO:0000602 "(forall (x y) (if (and (Continuant x) (exists (t) (continuantPartOfAt y x t))) (Continuant y))) // axiom label in BFO2 CLIF: [009-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/009-002"} property_value: IAO:0000602 "(forall (x y) (if (and (Continuant x) (exists (t) (hasContinuantPartOfAt y x t))) (Continuant y))) // axiom label in BFO2 CLIF: [126-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/126-001"} property_value: IAO:0000602 "(forall (x) (if (Continuant x) (Entity x))) // axiom label in BFO2 CLIF: [008-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/008-002"} property_value: IAO:0000602 "(forall (x) (if (Material Entity x) (exists (t) (and (TemporalRegion t) (existsAt x t))))) // axiom label in BFO2 CLIF: [011-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/011-002"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000003 name: occurrent is_a: BFO:0000001 ! entity property_value: BFO:0000179 "occurrent" xsd:string property_value: BFO:0000180 "Occurrent" xsd:string property_value: editor_note "BFO 2 Reference: every occurrent that is not a temporal or spatiotemporal region is s-dependent on some independent continuant that is not a spatial region" xsd:string property_value: editor_note "BFO 2 Reference: s-dependence obtains between every process and its participants in the sense that, as a matter of necessity, this process could not have existed unless these or those participants existed also. A process may have a succession of participants at different phases of its unfolding. Thus there may be different players on the field at different times during the course of a football game; but the process which is the entire game s-depends_on all of these players nonetheless. Some temporal parts of this process will s-depend_on on only some of the players." xsd:string property_value: editor_note "Occurrent doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. An example would be the sum of a process and the process boundary of another process." xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000006", comment="per discussion with Barry Smith"} property_value: editor_note "Simons uses different terminology for relations of occurrents to regions: Denote the spatio-temporal location of a given occurrent e by 'spn[e]' and call this region its span. We may say an occurrent is at its span, in any larger region, and covers any smaller region. Now suppose we have fixed a frame of reference so that we can speak not merely of spatio-temporal but also of spatial regions (places) and temporal regions (times). The spread of an occurrent, (relative to a frame of reference) is the space it exactly occupies, and its spell is likewise the time it exactly occupies. We write 'spr[e]' and `spl[e]' respectively for the spread and spell of e, omitting mention of the frame." xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000012"} property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000600 "An occurrent is an entity that unfolds itself in time or it is the instantaneous boundary of such an entity (for example a beginning or an ending) or it is a temporal or spatiotemporal region which such an entity occupies_temporal_region or occupies_spatiotemporal_region. (axiom label in BFO2 Reference: [077-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/077-002"} property_value: IAO:0000601 "b is an occurrent entity iff b is an entity that has temporal parts. (axiom label in BFO2 Reference: [079-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/079-001"} property_value: IAO:0000601 "Every occurrent occupies_spatiotemporal_region some spatiotemporal region. (axiom label in BFO2 Reference: [108-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/108-001"} property_value: IAO:0000602 "(forall (x) (if (Occurrent x) (exists (r) (and (SpatioTemporalRegion r) (occupiesSpatioTemporalRegion x r))))) // axiom label in BFO2 CLIF: [108-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/108-001"} property_value: IAO:0000602 "(forall (x) (iff (Occurrent x) (and (Entity x) (exists (y) (temporalPartOf y x))))) // axiom label in BFO2 CLIF: [079-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/079-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000004 name: independent continuant def: "A continuant that is a bearer of quality and realizable entity entities, in which other entities inhere and which itself cannot inhere in anything." [] def: "b is an independent continuant = Def. b is a continuant which is such that there is no c and no t such that b s-depends_on c at t. (axiom label in BFO2 Reference: [017-002])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/017-002"} is_a: BFO:0000002 ! continuant disjoint_from: BFO:0000020 ! specifically dependent continuant disjoint_from: BFO:0000031 ! generically dependent continuant property_value: BFO:0000179 "ic" xsd:string property_value: BFO:0000180 "IndependentContinuant" xsd:string property_value: IAO:0000112 "a chair" xsd:string property_value: IAO:0000112 "a heart" xsd:string property_value: IAO:0000112 "a leg" xsd:string property_value: IAO:0000112 "a molecule" xsd:string property_value: IAO:0000112 "a spatial region" xsd:string property_value: IAO:0000112 "an atom" xsd:string property_value: IAO:0000112 "an orchestra." xsd:string property_value: IAO:0000112 "an organism" xsd:string property_value: IAO:0000112 "the bottom right portion of a human torso" xsd:string property_value: IAO:0000112 "the interior of your mouth" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000601 "For any independent continuant b and any time t there is some spatial region r such that b is located_in r at t. (axiom label in BFO2 Reference: [134-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/134-001"} property_value: IAO:0000601 "For every independent continuant b and time t during the region of time spanned by its life, there are entities which s-depends_on b during t. (axiom label in BFO2 Reference: [018-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/018-002"} property_value: IAO:0000602 "(forall (x t) (if (and (IndependentContinuant x) (existsAt x t)) (exists (y) (and (Entity y) (specificallyDependsOnAt y x t))))) // axiom label in BFO2 CLIF: [018-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/018-002"} property_value: IAO:0000602 "(forall (x t) (if (IndependentContinuant x) (exists (r) (and (SpatialRegion r) (locatedInAt x r t))))) // axiom label in BFO2 CLIF: [134-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/134-001"} property_value: IAO:0000602 "(iff (IndependentContinuant a) (and (Continuant a) (not (exists (b t) (specificallyDependsOnAt a b t))))) // axiom label in BFO2 CLIF: [017-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/017-002"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000006 name: spatial region is_a: BFO:0000141 ! immaterial entity disjoint_from: BFO:0000029 ! site disjoint_from: BFO:0000140 ! continuant fiat boundary property_value: BFO:0000179 "s-region" xsd:string property_value: BFO:0000180 "SpatialRegion" xsd:string property_value: editor_note "BFO 2 Reference: Spatial regions do not participate in processes." xsd:string property_value: editor_note "Spatial region doesn't have a closure axiom because the subclasses don't exhaust all possibilites. An example would be the union of a spatial point and a spatial line that doesn't overlap the point, or two spatial lines that intersect at a single point. In both cases the resultant spatial region is neither 0-dimensional, 1-dimensional, 2-dimensional, or 3-dimensional." xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000002", comment="per discussion with Barry Smith"} property_value: IAO:0000600 "A spatial region is a continuant entity that is a continuant_part_of spaceR as defined relative to some frame R. (axiom label in BFO2 Reference: [035-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/035-001"} property_value: IAO:0000601 "All continuant parts of spatial regions are spatial regions. (axiom label in BFO2 Reference: [036-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/036-001"} property_value: IAO:0000602 "(forall (x y t) (if (and (SpatialRegion x) (continuantPartOfAt y x t)) (SpatialRegion y))) // axiom label in BFO2 CLIF: [036-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/036-001"} property_value: IAO:0000602 "(forall (x) (if (SpatialRegion x) (Continuant x))) // axiom label in BFO2 CLIF: [035-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/035-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000008 name: temporal region is_a: BFO:0000003 ! occurrent disjoint_from: BFO:0000011 ! spatiotemporal region disjoint_from: BFO:0000015 ! process disjoint_from: BFO:0000035 ! process boundary property_value: BFO:0000179 "t-region" xsd:string property_value: BFO:0000180 "TemporalRegion" xsd:string property_value: editor_note "Temporal region doesn't have a closure axiom because the subclasses don't exhaust all possibilites. An example would be the mereological sum of a temporal instant and a temporal interval that doesn't overlap the instant. In this case the resultant temporal region is neither 0-dimensional nor 1-dimensional" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000003", comment="per discussion with Barry Smith"} property_value: IAO:0000600 "A temporal region is an occurrent entity that is part of time as defined relative to some reference frame. (axiom label in BFO2 Reference: [100-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/100-001"} property_value: IAO:0000601 "All parts of temporal regions are temporal regions. (axiom label in BFO2 Reference: [101-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/101-001"} property_value: IAO:0000601 "Every temporal region t is such that t occupies_temporal_region t. (axiom label in BFO2 Reference: [119-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/119-002"} property_value: IAO:0000602 "(forall (r) (if (TemporalRegion r) (occupiesTemporalRegion r r))) // axiom label in BFO2 CLIF: [119-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/119-002"} property_value: IAO:0000602 "(forall (x y) (if (and (TemporalRegion x) (occurrentPartOf y x)) (TemporalRegion y))) // axiom label in BFO2 CLIF: [101-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/101-001"} property_value: IAO:0000602 "(forall (x) (if (TemporalRegion x) (Occurrent x))) // axiom label in BFO2 CLIF: [100-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/100-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000009 name: two-dimensional spatial region is_a: BFO:0000006 ! spatial region disjoint_from: BFO:0000028 ! three-dimensional spatial region property_value: BFO:0000179 "2d-s-region" xsd:string property_value: BFO:0000180 "TwoDimensionalSpatialRegion" xsd:string property_value: IAO:0000112 "an infinitely thin plane in space." xsd:string property_value: IAO:0000112 "the surface of a sphere-shaped part of space" xsd:string property_value: IAO:0000600 "A two-dimensional spatial region is a spatial region that is of two dimensions. (axiom label in BFO2 Reference: [039-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/039-001"} property_value: IAO:0000602 "(forall (x) (if (TwoDimensionalSpatialRegion x) (SpatialRegion x))) // axiom label in BFO2 CLIF: [039-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/039-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000011 name: spatiotemporal region is_a: BFO:0000003 ! occurrent property_value: BFO:0000179 "st-region" xsd:string property_value: BFO:0000180 "SpatiotemporalRegion" xsd:string property_value: IAO:0000112 "the spatiotemporal region occupied by a human life" xsd:string property_value: IAO:0000112 "the spatiotemporal region occupied by a process of cellular meiosis." xsd:string property_value: IAO:0000112 "the spatiotemporal region occupied by the development of a cancer tumor" xsd:string property_value: IAO:0000600 "A spatiotemporal region is an occurrent entity that is part of spacetime. (axiom label in BFO2 Reference: [095-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/095-001"} property_value: IAO:0000601 "All parts of spatiotemporal regions are spatiotemporal regions. (axiom label in BFO2 Reference: [096-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/096-001"} property_value: IAO:0000601 "Each spatiotemporal region at any time t projects_onto some spatial region at t. (axiom label in BFO2 Reference: [099-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/099-001"} property_value: IAO:0000601 "Each spatiotemporal region projects_onto some temporal region. (axiom label in BFO2 Reference: [098-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/098-001"} property_value: IAO:0000601 "Every spatiotemporal region occupies_spatiotemporal_region itself." xsd:string property_value: IAO:0000601 "Every spatiotemporal region s is such that s occupies_spatiotemporal_region s. (axiom label in BFO2 Reference: [107-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/107-002"} property_value: IAO:0000602 "(forall (r) (if (SpatioTemporalRegion r) (occupiesSpatioTemporalRegion r r))) // axiom label in BFO2 CLIF: [107-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/107-002"} property_value: IAO:0000602 "(forall (x t) (if (SpatioTemporalRegion x) (exists (y) (and (SpatialRegion y) (spatiallyProjectsOntoAt x y t))))) // axiom label in BFO2 CLIF: [099-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/099-001"} property_value: IAO:0000602 "(forall (x y) (if (and (SpatioTemporalRegion x) (occurrentPartOf y x)) (SpatioTemporalRegion y))) // axiom label in BFO2 CLIF: [096-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/096-001"} property_value: IAO:0000602 "(forall (x) (if (SpatioTemporalRegion x) (exists (y) (and (TemporalRegion y) (temporallyProjectsOnto x y))))) // axiom label in BFO2 CLIF: [098-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/098-001"} property_value: IAO:0000602 "(forall (x) (if (SpatioTemporalRegion x) (Occurrent x))) // axiom label in BFO2 CLIF: [095-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/095-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000015 name: process def: "p is a process = Def. p is an occurrent that has temporal proper parts and for some time t, p s-depends_on some material entity at t. (axiom label in BFO2 Reference: [083-003])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/083-003"} is_a: BFO:0000003 ! occurrent property_value: BFO:0000179 "process" xsd:string property_value: BFO:0000180 "Process" xsd:string property_value: editor_note "BFO 2 Reference: The realm of occurrents is less pervasively marked by the presence of natural units than is the case in the realm of independent continuants. Thus there is here no counterpart of ‘object’. In BFO 1.0 ‘process’ served as such a counterpart. In BFO 2.0 ‘process’ is, rather, the occurrent counterpart of ‘material entity’. Those natural – as contrasted with engineered, which here means: deliberately executed – units which do exist in the realm of occurrents are typically either parasitic on the existence of natural units on the continuant side, or they are fiat in nature. Thus we can count lives; we can count football games; we can count chemical reactions performed in experiments or in chemical manufacturing. We cannot count the processes taking place, for instance, in an episode of insect mating behavior.Even where natural units are identifiable, for example cycles in a cyclical process such as the beating of a heart or an organism’s sleep/wake cycle, the processes in question form a sequence with no discontinuities (temporal gaps) of the sort that we find for instance where billiard balls or zebrafish or planets are separated by clear spatial gaps. Lives of organisms are process units, but they too unfold in a continuous series from other, prior processes such as fertilization, and they unfold in turn in continuous series of post-life processes such as post-mortem decay. Clear examples of boundaries of processes are almost always of the fiat sort (midnight, a time of death as declared in an operating theater or on a death certificate, the initiation of a state of war)" xsd:string property_value: IAO:0000112 "a process of cell-division, \\ a beating of the heart" xsd:string property_value: IAO:0000112 "a process of meiosis" xsd:string property_value: IAO:0000112 "a process of sleeping" xsd:string property_value: IAO:0000112 "the course of a disease" xsd:string property_value: IAO:0000112 "the flight of a bird" xsd:string property_value: IAO:0000112 "the life of an organism" xsd:string property_value: IAO:0000112 "your process of aging." xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000602 "(iff (Process a) (and (Occurrent a) (exists (b) (properTemporalPartOf b a)) (exists (c t) (and (MaterialEntity c) (specificallyDependsOnAt a c t))))) // axiom label in BFO2 CLIF: [083-003]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/083-003"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000016 name: disposition is_a: BFO:0000017 ! realizable entity property_value: BFO:0000179 "disposition" xsd:string property_value: BFO:0000180 "Disposition" xsd:string property_value: editor_note "BFO 2 Reference: Dispositions exist along a strength continuum. Weaker forms of disposition are realized in only a fraction of triggering cases. These forms occur in a significant number of cases of a similar type." xsd:string property_value: IAO:0000112 "an atom of element X has the disposition to decay to an atom of element Y" xsd:string property_value: IAO:0000112 "certain people have a predisposition to colon cancer" xsd:string property_value: IAO:0000112 "children are innately disposed to categorize objects in certain ways." xsd:string property_value: IAO:0000112 "the cell wall is disposed to filter chemicals in endocytosis and exocytosis" xsd:string property_value: IAO:0000600 "b is a disposition means: b is a realizable entity & b’s bearer is some material entity & b is such that if it ceases to exist, then its bearer is physically changed, & b’s realization occurs when and because this bearer is in some special physical circumstances, & this realization occurs in virtue of the bearer’s physical make-up. (axiom label in BFO2 Reference: [062-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/062-002"} property_value: IAO:0000601 "If b is a realizable entity then for all t at which b exists, b s-depends_on some material entity at t. (axiom label in BFO2 Reference: [063-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/063-002"} property_value: IAO:0000602 "(forall (x t) (if (and (RealizableEntity x) (existsAt x t)) (exists (y) (and (MaterialEntity y) (specificallyDepends x y t))))) // axiom label in BFO2 CLIF: [063-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/063-002"} property_value: IAO:0000602 "(forall (x) (if (Disposition x) (and (RealizableEntity x) (exists (y) (and (MaterialEntity y) (bearerOfAt x y t)))))) // axiom label in BFO2 CLIF: [062-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/062-002"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000017 name: realizable entity is_a: BFO:0000020 ! specifically dependent continuant disjoint_from: BFO:0000019 ! quality property_value: BFO:0000179 "realizable" xsd:string property_value: BFO:0000180 "RealizableEntity" xsd:string property_value: IAO:0000112 "the disposition of this piece of metal to conduct electricity." xsd:string property_value: IAO:0000112 "the disposition of your blood to coagulate" xsd:string property_value: IAO:0000112 "the function of your reproductive organs" xsd:string property_value: IAO:0000112 "the role of being a doctor" xsd:string property_value: IAO:0000112 "the role of this boundary to delineate where Utah and Colorado meet" xsd:string property_value: IAO:0000600 "To say that b is a realizable entity is to say that b is a specifically dependent continuant that inheres in some independent continuant which is not a spatial region and is of a type instances of which are realized in processes of a correlated type. (axiom label in BFO2 Reference: [058-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/058-002"} property_value: IAO:0000601 "All realizable dependent continuants have independent continuants that are not spatial regions as their bearers. (axiom label in BFO2 Reference: [060-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/060-002"} property_value: IAO:0000602 "(forall (x t) (if (RealizableEntity x) (exists (y) (and (IndependentContinuant y) (not (SpatialRegion y)) (bearerOfAt y x t))))) // axiom label in BFO2 CLIF: [060-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/060-002"} property_value: IAO:0000602 "(forall (x) (if (RealizableEntity x) (and (SpecificallyDependentContinuant x) (exists (y) (and (IndependentContinuant y) (not (SpatialRegion y)) (inheresIn x y)))))) // axiom label in BFO2 CLIF: [058-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/058-002"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000018 name: zero-dimensional spatial region is_a: BFO:0000006 ! spatial region disjoint_from: BFO:0000028 ! three-dimensional spatial region property_value: BFO:0000179 "0d-s-region" xsd:string property_value: BFO:0000180 "ZeroDimensionalSpatialRegion" xsd:string property_value: IAO:0000600 "A zero-dimensional spatial region is a point in space. (axiom label in BFO2 Reference: [037-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/037-001"} property_value: IAO:0000602 "(forall (x) (if (ZeroDimensionalSpatialRegion x) (SpatialRegion x))) // axiom label in BFO2 CLIF: [037-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/037-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000019 name: quality is_a: BFO:0000020 ! specifically dependent continuant property_value: BFO:0000179 "quality" xsd:string property_value: BFO:0000180 "Quality" xsd:string property_value: IAO:0000112 "the ambient temperature of this portion of air" xsd:string property_value: IAO:0000112 "the color of a tomato" xsd:string property_value: IAO:0000112 "the length of the circumference of your waist" xsd:string property_value: IAO:0000112 "the mass of this piece of gold." xsd:string property_value: IAO:0000112 "the shape of your nose" xsd:string property_value: IAO:0000112 "the shape of your nostril" xsd:string property_value: IAO:0000600 "a quality is a specifically dependent continuant that, in contrast to roles and dispositions, does not require any further process in order to be realized. (axiom label in BFO2 Reference: [055-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/055-001"} property_value: IAO:0000601 "If an entity is a quality at any time that it exists, then it is a quality at every time that it exists. (axiom label in BFO2 Reference: [105-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/105-001"} property_value: IAO:0000602 "(forall (x) (if (exists (t) (and (existsAt x t) (Quality x))) (forall (t_1) (if (existsAt x t_1) (Quality x))))) // axiom label in BFO2 CLIF: [105-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/105-001"} property_value: IAO:0000602 "(forall (x) (if (Quality x) (SpecificallyDependentContinuant x))) // axiom label in BFO2 CLIF: [055-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/055-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000020 name: specifically dependent continuant def: "b is a specifically dependent continuant = Def. b is a continuant & there is some independent continuant c which is not a spatial region and which is such that b s-depends_on c at every time t during the course of b’s existence. (axiom label in BFO2 Reference: [050-003])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/050-003"} is_a: BFO:0000002 ! continuant property_value: BFO:0000179 "sdc" xsd:string property_value: BFO:0000180 "SpecificallyDependentContinuant" xsd:string property_value: editor_note "Specifically dependent continuant doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. We're not sure what else will develop here, but for example there are questions such as what are promises, obligation, etc." xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000005", comment="per discussion with Barry Smith"} property_value: IAO:0000112 "of one-sided specifically dependent continuants: the mass of this tomato" xsd:string property_value: IAO:0000112 "of relational dependent continuants (multiple bearers): John’s love for Mary, the ownership relation between John and this statue, the relation of authority between John and his subordinates." xsd:string property_value: IAO:0000112 "Reciprocal specifically dependent continuants: the function of this key to open this lock and the mutually dependent disposition of this lock: to be opened by this key" xsd:string property_value: IAO:0000112 "the disposition of this fish to decay" xsd:string property_value: IAO:0000112 "the function of this heart: to pump blood" xsd:string property_value: IAO:0000112 "the mutual dependence of proton donors and acceptors in chemical reactions [79" xsd:string property_value: IAO:0000112 "the mutual dependence of the role predator and the role prey as played by two organisms in a given interaction" xsd:string property_value: IAO:0000112 "the pink color of a medium rare piece of grilled filet mignon at its center" xsd:string property_value: IAO:0000112 "the role of being a doctor" xsd:string property_value: IAO:0000112 "the shape of this hole." xsd:string property_value: IAO:0000112 "the smell of this portion of mozzarella" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/bfo.owl property_value: IAO:0000602 "(iff (SpecificallyDependentContinuant a) (and (Continuant a) (forall (t) (if (existsAt a t) (exists (b) (and (IndependentContinuant b) (not (SpatialRegion b)) (specificallyDependsOnAt a b t))))))) // axiom label in BFO2 CLIF: [050-003]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/050-003"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000024 name: fiat object part is_a: BFO:0000040 ! material entity property_value: BFO:0000179 "fiat-object-part" xsd:string property_value: BFO:0000180 "FiatObjectPart" xsd:string property_value: editor_note "BFO 2 Reference: Most examples of fiat object parts are associated with theoretically drawn divisions" xsd:string property_value: IAO:0000112 "or with divisions drawn by cognitive subjects for practical reasons, such as the division of a cake (before slicing) into (what will become) slices (and thus member parts of an object aggregate). However, this does not mean that fiat object parts are dependent for their existence on divisions or delineations effected by cognitive subjects. If, for example, it is correct to conceive geological layers of the Earth as fiat object parts of the Earth, then even though these layers were first delineated in recent times, still existed long before such delineation and what holds of these layers (for example that the oldest layers are also the lowest layers) did not begin to hold because of our acts of delineation.Treatment of material entity in BFOExamples viewed by some as problematic cases for the trichotomy of fiat object part, object, and object aggregate include: a mussel on (and attached to) a rock, a slime mold, a pizza, a cloud, a galaxy, a railway train with engine and multiple carriages, a clonal stand of quaking aspen, a bacterial community (biofilm), a broken femur. Note that, as Aristotle already clearly recognized, such problematic cases – which lie at or near the penumbra of instances defined by the categories in question – need not invalidate these categories. The existence of grey objects does not prove that there are not objects which are black and objects which are white; the existence of mules does not prove that there are not objects which are donkeys and objects which are horses. It does, however, show that the examples in question need to be addressed carefully in order to show how they can be fitted into the proposed scheme, for example by recognizing additional subdivisions [29" xsd:string property_value: IAO:0000112 "the division of the brain into regions" xsd:string property_value: IAO:0000112 "the division of the planet into hemispheres" xsd:string property_value: IAO:0000112 "the dorsal and ventral surfaces of the body" xsd:string property_value: IAO:0000112 "the FMA:regional parts of an intact human body." xsd:string property_value: IAO:0000112 "the upper and lower lobes of the left lung" xsd:string property_value: IAO:0000112 "the Western hemisphere of the Earth" xsd:string property_value: IAO:0000600 "b is a fiat object part = Def. b is a material entity which is such that for all times t, if b exists at t then there is some object c such that b proper continuant_part of c at t and c is demarcated from the remainder of c by a two-dimensional continuant fiat boundary. (axiom label in BFO2 Reference: [027-004])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/027-004"} property_value: IAO:0000602 "(forall (x) (if (FiatObjectPart x) (and (MaterialEntity x) (forall (t) (if (existsAt x t) (exists (y) (and (Object y) (properContinuantPartOfAt x y t)))))))) // axiom label in BFO2 CLIF: [027-004]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/027-004"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000026 name: one-dimensional spatial region is_a: BFO:0000006 ! spatial region disjoint_from: BFO:0000028 ! three-dimensional spatial region property_value: BFO:0000179 "1d-s-region" xsd:string property_value: BFO:0000180 "OneDimensionalSpatialRegion" xsd:string property_value: IAO:0000112 "an edge of a cube-shaped portion of space." xsd:string property_value: IAO:0000600 "A one-dimensional spatial region is a line or aggregate of lines stretching from one point in space to another. (axiom label in BFO2 Reference: [038-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/038-001"} property_value: IAO:0000602 "(forall (x) (if (OneDimensionalSpatialRegion x) (SpatialRegion x))) // axiom label in BFO2 CLIF: [038-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/038-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000027 name: object aggregate is_a: BFO:0000040 ! material entity property_value: BFO:0000179 "object-aggregate" xsd:string property_value: BFO:0000180 "ObjectAggregate" xsd:string property_value: editor_note "An entity a is an object aggregate if and only if there is a mutually exhaustive and pairwise disjoint partition of a into objects" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000301"} property_value: editor_note "An entity a is an object aggregate if and only if there is a mutually exhaustive and pairwise disjoint partition of a into objects" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000011"} property_value: editor_note "BFO 2 Reference: object aggregates may gain and lose parts while remaining numerically identical (one and the same individual) over time. This holds both for aggregates whose membership is determined naturally (the aggregate of cells in your body) and aggregates determined by fiat (a baseball team, a congressional committee)." xsd:string property_value: IAO:0000112 "a collection of cells in a blood biobank." xsd:string property_value: IAO:0000112 "a swarm of bees is an aggregate of members who are linked together through natural bonds" xsd:string property_value: IAO:0000112 "a symphony orchestra" xsd:string property_value: IAO:0000112 "an organization is an aggregate whose member parts have roles of specific types (for example in a jazz band, a chess club, a football team)" xsd:string property_value: IAO:0000112 "defined by fiat: the aggregate of members of an organization" xsd:string property_value: IAO:0000112 "defined through physical attachment: the aggregate of atoms in a lump of granite" xsd:string property_value: IAO:0000112 "defined through physical containment: the aggregate of molecules of carbon dioxide in a sealed container" xsd:string property_value: IAO:0000112 "defined via attributive delimitations such as: the patients in this hospital" xsd:string property_value: IAO:0000112 "the aggregate of bearings in a constant velocity axle joint" xsd:string property_value: IAO:0000112 "the aggregate of blood cells in your body" xsd:string property_value: IAO:0000112 "the nitrogen atoms in the atmosphere" xsd:string property_value: IAO:0000112 "the restaurants in Palo Alto" xsd:string property_value: IAO:0000112 "your collection of Meissen ceramic plates." xsd:string property_value: IAO:0000119 "ISBN:978-3-938793-98-5pp124-158#Thomas Bittner and Barry Smith, 'A Theory of Granular Partitions', in K. Munn and B. Smith (eds.), Applied Ontology: An Introduction, Frankfurt/Lancaster: ontos, 2008, 125-158." xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000300"} property_value: IAO:0000600 "b is an object aggregate means: b is a material entity consisting exactly of a plurality of objects as member_parts at all times at which b exists. (axiom label in BFO2 Reference: [025-004])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/025-004"} property_value: IAO:0000602 "(forall (x) (if (ObjectAggregate x) (and (MaterialEntity x) (forall (t) (if (existsAt x t) (exists (y z) (and (Object y) (Object z) (memberPartOfAt y x t) (memberPartOfAt z x t) (not (= y z)))))) (not (exists (w t_1) (and (memberPartOfAt w x t_1) (not (Object w)))))))) // axiom label in BFO2 CLIF: [025-004]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/025-004"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000028 name: three-dimensional spatial region is_a: BFO:0000006 ! spatial region property_value: BFO:0000179 "3d-s-region" xsd:string property_value: BFO:0000180 "ThreeDimensionalSpatialRegion" xsd:string property_value: IAO:0000112 "a cube-shaped region of space" xsd:string property_value: IAO:0000112 "a sphere-shaped region of space," xsd:string property_value: IAO:0000600 "A three-dimensional spatial region is a spatial region that is of three dimensions. (axiom label in BFO2 Reference: [040-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/040-001"} property_value: IAO:0000602 "(forall (x) (if (ThreeDimensionalSpatialRegion x) (SpatialRegion x))) // axiom label in BFO2 CLIF: [040-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/040-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000029 name: site is_a: BFO:0000141 ! immaterial entity property_value: BFO:0000179 "site" xsd:string property_value: BFO:0000180 "Site" xsd:string property_value: IAO:0000112 "a hole in the interior of a portion of cheese" xsd:string property_value: IAO:0000112 "a rabbit hole" xsd:string property_value: IAO:0000112 "an air traffic control region defined in the airspace above an airport" xsd:string property_value: IAO:0000112 "Manhattan Canyon)" xsd:string property_value: IAO:0000112 "the cockpit of an aircraft" xsd:string property_value: IAO:0000112 "the Grand Canyon" xsd:string property_value: IAO:0000112 "the hold of a ship" xsd:string property_value: IAO:0000112 "the interior of a kangaroo pouch" xsd:string property_value: IAO:0000112 "the interior of the trunk of your car" xsd:string property_value: IAO:0000112 "the interior of your bedroom" xsd:string property_value: IAO:0000112 "the interior of your office" xsd:string property_value: IAO:0000112 "the interior of your refrigerator" xsd:string property_value: IAO:0000112 "the lumen of your gut" xsd:string property_value: IAO:0000112 "the Piazza San Marco" xsd:string property_value: IAO:0000112 "your left nostril (a fiat part – the opening – of your left nasal cavity)" xsd:string property_value: IAO:0000600 "b is a site means: b is a three-dimensional immaterial entity that is (partially or wholly) bounded by a material entity or it is a three-dimensional immaterial part thereof. (axiom label in BFO2 Reference: [034-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/034-002"} property_value: IAO:0000602 "(forall (x) (if (Site x) (ImmaterialEntity x))) // axiom label in BFO2 CLIF: [034-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/034-002"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000030 name: object is_a: BFO:0000040 ! material entity property_value: BFO:0000179 "object" xsd:string property_value: BFO:0000180 "Object" xsd:string property_value: editor_note "BFO 2 Reference: an object is a maximal causally unified material entity" xsd:string property_value: editor_note "BFO 2 Reference: BFO rests on the presupposition that at multiple micro-, meso- and macroscopic scales reality exhibits certain stable, spatially separated or separable material units, combined or combinable into aggregates of various sorts (for example organisms into what are called ‘populations’). Such units play a central role in almost all domains of natural science from particle physics to cosmology. Many scientific laws govern the units in question, employing general terms (such as ‘molecule’ or ‘planet’) referring to the types and subtypes of units, and also to the types and subtypes of the processes through which such units develop and interact. The division of reality into such natural units is at the heart of biological science, as also is the fact that these units may form higher-level units (as cells form multicellular organisms) and that they may also form aggregates of units, for example as cells form portions of tissue and organs form families, herds, breeds, species, and so on. At the same time, the division of certain portions of reality into engineered units (manufactured artifacts) is the basis of modern industrial technology, which rests on the distributed mass production of engineered parts through division of labor and on their assembly into larger, compound units such as cars and laptops. The division of portions of reality into units is one starting point for the phenomenon of counting." xsd:string property_value: editor_note "BFO 2 Reference: Each object is such that there are entities of which we can assert unproblematically that they lie in its interior, and other entities of which we can assert unproblematically that they lie in its exterior. This may not be so for entities lying at or near the boundary between the interior and exterior. This means that two objects – for example the two cells depicted in Figure 3 – may be such that there are material entities crossing their boundaries which belong determinately to neither cell. Something similar obtains in certain cases of conjoined twins (see below)." xsd:string property_value: editor_note "BFO 2 Reference: To say that b is causally unified means: b is a material entity which is such that its material parts are tied together in such a way that, in environments typical for entities of the type in question,if c, a continuant part of b that is in the interior of b at t, is larger than a certain threshold size (which will be determined differently from case to case, depending on factors such as porosity of external cover) and is moved in space to be at t at a location on the exterior of the spatial region that had been occupied by b at t, then either b’s other parts will be moved in coordinated fashion or b will be damaged (be affected, for example, by breakage or tearing) in the interval between t and t.causal changes in one part of b can have consequences for other parts of b without the mediation of any entity that lies on the exterior of b. Material entities with no proper material parts would satisfy these conditions trivially. Candidate examples of types of causal unity for material entities of more complex sorts are as follows (this is not intended to be an exhaustive list):CU1: Causal unity via physical coveringHere the parts in the interior of the unified entity are combined together causally through a common membrane or other physical covering\\. The latter points outwards toward and may serve a protective function in relation to what lies on the exterior of the entity [13, 47" xsd:string property_value: editor_note "BFO 2 Reference: ‘objects’ are sometimes referred to as ‘grains’ [74" xsd:string property_value: IAO:0000112 "atom" xsd:string property_value: IAO:0000112 "cell" xsd:string property_value: IAO:0000112 "cells and organisms" xsd:string property_value: IAO:0000112 "engineered artifacts" xsd:string property_value: IAO:0000112 "grain of sand" xsd:string property_value: IAO:0000112 "molecule" xsd:string property_value: IAO:0000112 "organelle" xsd:string property_value: IAO:0000112 "organism" xsd:string property_value: IAO:0000112 "planet" xsd:string property_value: IAO:0000112 "solid portions of matter" xsd:string property_value: IAO:0000112 "star" xsd:string property_value: IAO:0000600 "b is an object means: b is a material entity which manifests causal unity of one or other of the types CUn listed above & is of a type (a material universal) instances of which are maximal relative to this criterion of causal unity. (axiom label in BFO2 Reference: [024-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/024-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000031 name: generically dependent continuant def: "b is a generically dependent continuant = Def. b is a continuant that g-depends_on one or more other entities. (axiom label in BFO2 Reference: [074-001])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/074-001"} is_a: BFO:0000002 ! continuant property_value: BFO:0000179 "gdc" xsd:string property_value: BFO:0000180 "GenericallyDependentContinuant" xsd:string property_value: IAO:0000112 "The entries in your database are patterns instantiated as quality instances in your hard drive. The database itself is an aggregate of such patterns. When you create the database you create a particular instance of the generically dependent continuant type database. Each entry in the database is an instance of the generically dependent continuant type IAO: information content entity." xsd:string property_value: IAO:0000112 "the pdf file on your laptop, the pdf file that is a copy thereof on my laptop" xsd:string property_value: IAO:0000112 "the sequence of this protein molecule; the sequence that is a copy thereof in that protein molecule." xsd:string property_value: IAO:0000602 "(iff (GenericallyDependentContinuant a) (and (Continuant a) (exists (b t) (genericallyDependsOnAt a b t)))) // axiom label in BFO2 CLIF: [074-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/074-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000034 name: function is_a: BFO:0000016 ! disposition property_value: BFO:0000179 "function" xsd:string property_value: BFO:0000180 "Function" xsd:string property_value: editor_note "BFO 2 Reference: In the past, we have distinguished two varieties of function, artifactual function and biological function. These are not asserted subtypes of BFO:function however, since the same function – for example: to pump, to transport – can exist both in artifacts and in biological entities. The asserted subtypes of function that would be needed in order to yield a separate monoheirarchy are not artifactual function, biological function, etc., but rather transporting function, pumping function, etc." xsd:string property_value: IAO:0000112 "the function of a hammer to drive in nails" xsd:string property_value: IAO:0000112 "the function of a heart pacemaker to regulate the beating of a heart through electricity" xsd:string property_value: IAO:0000112 "the function of amylase in saliva to break down starch into sugar" xsd:string property_value: IAO:0000600 "A function is a disposition that exists in virtue of the bearer’s physical make-up and this physical make-up is something the bearer possesses because it came into being, either through evolution (in the case of natural biological entities) or through intentional design (in the case of artifacts), in order to realize processes of a certain sort. (axiom label in BFO2 Reference: [064-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/064-001"} property_value: IAO:0000602 "(forall (x) (if (Function x) (Disposition x))) // axiom label in BFO2 CLIF: [064-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/064-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000035 name: process boundary def: "p is a process boundary =Def. p is a temporal part of a process & p has no proper temporal parts. (axiom label in BFO2 Reference: [084-001])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/084-001"} is_a: BFO:0000003 ! occurrent property_value: BFO:0000179 "p-boundary" xsd:string property_value: BFO:0000180 "ProcessBoundary" xsd:string property_value: IAO:0000112 "the boundary between the 2nd and 3rd year of your life." xsd:string property_value: IAO:0000601 "Every process boundary occupies_temporal_region a zero-dimensional temporal region. (axiom label in BFO2 Reference: [085-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/085-002"} property_value: IAO:0000602 "(forall (x) (if (ProcessBoundary x) (exists (y) (and (ZeroDimensionalTemporalRegion y) (occupiesTemporalRegion x y))))) // axiom label in BFO2 CLIF: [085-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/085-002"} property_value: IAO:0000602 "(iff (ProcessBoundary a) (exists (p) (and (Process p) (temporalPartOf a p) (not (exists (b) (properTemporalPartOf b a)))))) // axiom label in BFO2 CLIF: [084-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/084-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000038 name: one-dimensional temporal region is_a: BFO:0000008 ! temporal region disjoint_from: BFO:0000148 ! zero-dimensional temporal region property_value: BFO:0000179 "1d-t-region" xsd:string property_value: BFO:0000180 "OneDimensionalTemporalRegion" xsd:string property_value: editor_note "BFO 2 Reference: A temporal interval is a special kind of one-dimensional temporal region, namely one that is self-connected (is without gaps or breaks)." xsd:string property_value: IAO:0000112 "the temporal region during which a process occurs." xsd:string property_value: IAO:0000600 "A one-dimensional temporal region is a temporal region that is extended. (axiom label in BFO2 Reference: [103-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/103-001"} property_value: IAO:0000602 "(forall (x) (if (OneDimensionalTemporalRegion x) (TemporalRegion x))) // axiom label in BFO2 CLIF: [103-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/103-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000040 name: material entity def: "An independent continuant that is spatially extended whose identity is independent of that of other entities and can be maintained through time." [] def: "An independent continuant that is spatially extended whose identity is independent of that of other entities and can be maintained through time." [] is_a: BFO:0000004 ! independent continuant disjoint_from: BFO:0000141 ! immaterial entity property_value: BFO:0000179 "material" xsd:string property_value: BFO:0000180 "MaterialEntity" xsd:string property_value: editor_note "BFO 2 Reference: Material entities (continuants) can preserve their identity even while gaining and losing material parts. Continuants are contrasted with occurrents, which unfold themselves in successive temporal parts or phases [60" xsd:string property_value: editor_note "BFO 2 Reference: Object, Fiat Object Part and Object Aggregate are not intended to be exhaustive of Material Entity. Users are invited to propose new subcategories of Material Entity." xsd:string property_value: editor_note "BFO 2 Reference: ‘Matter’ is intended to encompass both mass and energy (we will address the ontological treatment of portions of energy in a later version of BFO). A portion of matter is anything that includes elementary particles among its proper or improper parts: quarks and leptons, including electrons, as the smallest particles thus far discovered; baryons (including protons and neutrons) at a higher level of granularity; atoms and molecules at still higher levels, forming the cells, organs, organisms and other material entities studied by biologists, the portions of rock studied by geologists, the fossils studied by paleontologists, and so on.Material entities are three-dimensional entities (entities extended in three spatial dimensions), as contrasted with the processes in which they participate, which are four-dimensional entities (entities extended also along the dimension of time).According to the FMA, material entities may have immaterial entities as parts – including the entities identified below as sites; for example the interior (or ‘lumen’) of your small intestine is a part of your body. BFO 2.0 embodies a decision to follow the FMA here." xsd:string property_value: editor_note "Examples: collection of random bacteria, a chair, dorsal surface of the body" xsd:string property_value: editor_note "Material entity [snap:MaterialEntity] subsumes object [snap:Object], fiat object part [snap:FiatObjectPart], and object aggregate [snap:ObjectAggregate], which assume a three level theory of granularity, which is inadequate for some domains, such as biology." xsd:string property_value: IAO:0000111 "material entity" xsd:string property_value: IAO:0000112 "a flame" xsd:string property_value: IAO:0000112 "a forest fire" xsd:string property_value: IAO:0000112 "a human being" xsd:string property_value: IAO:0000112 "a hurricane" xsd:string property_value: IAO:0000112 "a photon" xsd:string property_value: IAO:0000112 "a puff of smoke" xsd:string property_value: IAO:0000112 "a sea wave" xsd:string property_value: IAO:0000112 "a tornado" xsd:string property_value: IAO:0000112 "an aggregate of human beings." xsd:string property_value: IAO:0000112 "an energy wave" xsd:string property_value: IAO:0000112 "an epidemic" xsd:string property_value: IAO:0000112 "the undetached arm of a human being" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/envo.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/ido.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/obi/webService.owl property_value: IAO:0000600 "A material entity is an independent continuant that has some portion of matter as proper or improper continuant part. (axiom label in BFO2 Reference: [019-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/019-002"} property_value: IAO:0000601 "every entity of which a material entity is continuant part is also a material entity. (axiom label in BFO2 Reference: [021-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/021-002"} property_value: IAO:0000601 "Every entity which has a material entity as continuant part is a material entity. (axiom label in BFO2 Reference: [020-002])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/020-002"} property_value: IAO:0000602 "(forall (x) (if (and (Entity x) (exists (y t) (and (MaterialEntity y) (continuantPartOfAt x y t)))) (MaterialEntity x))) // axiom label in BFO2 CLIF: [021-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/021-002"} property_value: IAO:0000602 "(forall (x) (if (and (Entity x) (exists (y t) (and (MaterialEntity y) (continuantPartOfAt y x t)))) (MaterialEntity x))) // axiom label in BFO2 CLIF: [020-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/020-002"} property_value: IAO:0000602 "(forall (x) (if (MaterialEntity x) (IndependentContinuant x))) // axiom label in BFO2 CLIF: [019-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/019-002"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000140 name: continuant fiat boundary def: "b is a continuant fiat boundary = Def. b is an immaterial entity that is of zero, one or two dimensions and does not include a spatial region as part. (axiom label in BFO2 Reference: [029-001])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/029-001"} is_a: BFO:0000141 ! immaterial entity property_value: BFO:0000179 "cf-boundary" xsd:string property_value: BFO:0000180 "ContinuantFiatBoundary" xsd:string property_value: editor_note "BFO 2 Reference: a continuant fiat boundary is a boundary of some material entity (for example: the plane separating the Northern and Southern hemispheres; the North Pole), or it is a boundary of some immaterial entity (for example of some portion of airspace). Three basic kinds of continuant fiat boundary can be distinguished (together with various combination kinds [29" xsd:string property_value: editor_note "BFO 2 Reference: In BFO 1.1 the assumption was made that the external surface of a material entity such as a cell could be treated as if it were a boundary in the mathematical sense. The new document propounds the view that when we talk about external surfaces of material objects in this way then we are talking about something fiat. To be dealt with in a future version: fiat boundaries at different levels of granularity.More generally, the focus in discussion of boundaries in BFO 2.0 is now on fiat boundaries, which means: boundaries for which there is no assumption that they coincide with physical discontinuities. The ontology of boundaries becomes more closely allied with the ontology of regions." xsd:string property_value: editor_note "Continuant fiat boundary doesn't have a closure axiom because the subclasses don't necessarily exhaust all possibilites. An example would be the mereological sum of two-dimensional continuant fiat boundary and a one dimensional continuant fiat boundary that doesn't overlap it. The situation is analogous to temporal and spatial regions." xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000008"} property_value: IAO:0000601 "Every continuant fiat boundary is located at some spatial region at every time at which it exists" xsd:string property_value: IAO:0000602 "(iff (ContinuantFiatBoundary a) (and (ImmaterialEntity a) (exists (b) (and (or (ZeroDimensionalSpatialRegion b) (OneDimensionalSpatialRegion b) (TwoDimensionalSpatialRegion b)) (forall (t) (locatedInAt a b t)))) (not (exists (c t) (and (SpatialRegion c) (continuantPartOfAt c a t)))))) // axiom label in BFO2 CLIF: [029-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/029-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000141 name: immaterial entity is_a: BFO:0000004 ! independent continuant property_value: BFO:0000179 "immaterial" xsd:string property_value: BFO:0000180 "ImmaterialEntity" xsd:string property_value: editor_note "BFO 2 Reference: Immaterial entities are divided into two subgroups:boundaries and sites, which bound, or are demarcated in relation, to material entities, and which can thus change location, shape and size and as their material hosts move or change shape or size (for example: your nasal passage; the hold of a ship; the boundary of Wales (which moves with the rotation of the Earth) [38, 7, 10" xsd:string property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000142 name: one-dimensional continuant fiat boundary is_a: BFO:0000140 ! continuant fiat boundary disjoint_from: BFO:0000146 ! two-dimensional continuant fiat boundary disjoint_from: BFO:0000147 ! zero-dimensional continuant fiat boundary property_value: BFO:0000179 "1d-cf-boundary" xsd:string property_value: BFO:0000180 "OneDimensionalContinuantFiatBoundary" xsd:string property_value: IAO:0000112 "all geopolitical boundaries" xsd:string property_value: IAO:0000112 "all lines of latitude and longitude" xsd:string property_value: IAO:0000112 "The Equator" xsd:string property_value: IAO:0000112 "the line separating the outer surface of the mucosa of the lower lip from the outer surface of the skin of the chin." xsd:string property_value: IAO:0000112 "the median sulcus of your tongue" xsd:string property_value: IAO:0000600 "a one-dimensional continuant fiat boundary is a continuous fiat line whose location is defined in relation to some material entity. (axiom label in BFO2 Reference: [032-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/032-001"} property_value: IAO:0000602 "(iff (OneDimensionalContinuantFiatBoundary a) (and (ContinuantFiatBoundary a) (exists (b) (and (OneDimensionalSpatialRegion b) (forall (t) (locatedInAt a b t)))))) // axiom label in BFO2 CLIF: [032-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/032-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000144 name: process profile def: "b is a process_profile =Def. there is some process c such that b process_profile_of c (axiom label in BFO2 Reference: [093-002])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/093-002"} is_a: BFO:0000015 ! process disjoint_from: BFO:0000182 ! history property_value: BFO:0000179 "process-profile" xsd:string property_value: BFO:0000180 "ProcessProfile" xsd:string property_value: IAO:0000112 "On a somewhat higher level of complexity are what we shall call rate process profiles, which are the targets of selective abstraction focused not on determinate quality magnitudes plotted over time, but rather on certain ratios between these magnitudes and elapsed times. A speed process profile, for example, is represented by a graph plotting against time the ratio of distance covered per unit of time. Since rates may change, and since such changes, too, may have rates of change, we have to deal here with a hierarchy of process profile universals at successive levels" xsd:string property_value: IAO:0000112 "One important sub-family of rate process profiles is illustrated by the beat or frequency profiles of cyclical processes, illustrated by the 60 beats per minute beating process of John’s heart, or the 120 beats per minute drumming process involved in one of John’s performances in a rock band, and so on. Each such process includes what we shall call a beat process profile instance as part, a subtype of rate process profile in which the salient ratio is not distance covered but rather number of beat cycles per unit of time. Each beat process profile instance instantiates the determinable universal beat process profile. But it also instantiates multiple more specialized universals at lower levels of generality, selected from rate process profilebeat process profileregular beat process profile3 bpm beat process profile4 bpm beat process profileirregular beat process profileincreasing beat process profileand so on.In the case of a regular beat process profile, a rate can be assigned in the simplest possible fashion by dividing the number of cycles by the length of the temporal region occupied by the beating process profile as a whole. Irregular process profiles of this sort, for example as identified in the clinic, or in the readings on an aircraft instrument panel, are often of diagnostic significance." xsd:string property_value: IAO:0000112 "The simplest type of process profiles are what we shall call ‘quality process profiles’, which are the process profiles which serve as the foci of the sort of selective abstraction that is involved when measurements are made of changes in single qualities, as illustrated, for example, by process profiles of mass, temperature, aortic pressure, and so on." xsd:string property_value: IAO:0000600 "b process_profile_of c holds when b proper_occurrent_part_of c& there is some proper_occurrent_part d of c which has no parts in common with b & is mutually dependent on b& is such that b, c and d occupy the same temporal region (axiom label in BFO2 Reference: [094-005])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/094-005"} property_value: IAO:0000602 "(forall (x y) (if (processProfileOf x y) (and (properContinuantPartOf x y) (exists (z t) (and (properOccurrentPartOf z y) (TemporalRegion t) (occupiesSpatioTemporalRegion x t) (occupiesSpatioTemporalRegion y t) (occupiesSpatioTemporalRegion z t) (not (exists (w) (and (occurrentPartOf w x) (occurrentPartOf w z))))))))) // axiom label in BFO2 CLIF: [094-005]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/094-005"} property_value: IAO:0000602 "(iff (ProcessProfile a) (exists (b) (and (Process b) (processProfileOf a b)))) // axiom label in BFO2 CLIF: [093-002]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/093-002"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000145 name: relational quality def: "b is a relational quality = Def. for some independent continuants c, d and for some time t: b quality_of c at t & b quality_of d at t. (axiom label in BFO2 Reference: [057-001])" [] {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/057-001"} is_a: BFO:0000019 ! quality property_value: BFO:0000179 "r-quality" xsd:string property_value: BFO:0000180 "RelationalQuality" xsd:string property_value: IAO:0000112 "a marriage bond, an instance of love, an obligation between one person and another." xsd:string property_value: IAO:0000112 "John’s role of husband to Mary is dependent on Mary’s role of wife to John, and both are dependent on the object aggregate comprising John and Mary as member parts joined together through the relational quality of being married." xsd:string property_value: IAO:0000602 "(iff (RelationalQuality a) (exists (b c t) (and (IndependentContinuant b) (IndependentContinuant c) (qualityOfAt a b t) (qualityOfAt a c t)))) // axiom label in BFO2 CLIF: [057-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/057-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000146 name: two-dimensional continuant fiat boundary is_a: BFO:0000140 ! continuant fiat boundary property_value: BFO:0000179 "2d-cf-boundary" xsd:string property_value: BFO:0000180 "TwoDimensionalContinuantFiatBoundary" xsd:string property_value: IAO:0000600 "a two-dimensional continuant fiat boundary (surface) is a self-connected fiat surface whose location is defined in relation to some material entity. (axiom label in BFO2 Reference: [033-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/033-001"} property_value: IAO:0000602 "(iff (TwoDimensionalContinuantFiatBoundary a) (and (ContinuantFiatBoundary a) (exists (b) (and (TwoDimensionalSpatialRegion b) (forall (t) (locatedInAt a b t)))))) // axiom label in BFO2 CLIF: [033-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/033-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000147 name: zero-dimensional continuant fiat boundary is_a: BFO:0000140 ! continuant fiat boundary property_value: BFO:0000179 "0d-cf-boundary" xsd:string property_value: BFO:0000180 "ZeroDimensionalContinuantFiatBoundary" xsd:string property_value: editor_note "zero dimension continuant fiat boundaries are not spatial points. Considering the example 'the quadripoint where the boundaries of Colorado, Utah, New Mexico, and Arizona meet' : There are many frames in which that point is zooming through many points in space. Whereas, no matter what the frame, the quadripoint is always in the same relation to the boundaries of Colorado, Utah, New Mexico, and Arizona." xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/0000001", comment="requested by Melanie Courtot", http://www.w3.org/2000/01/rdf-schema#seeAlso="ZDRnpiIi:TUJ"} property_value: IAO:0000112 "the geographic North Pole" xsd:string property_value: IAO:0000112 "the point of origin of some spatial coordinate system." xsd:string property_value: IAO:0000112 "the quadripoint where the boundaries of Colorado, Utah, New Mexico, and Arizona meet" xsd:string property_value: IAO:0000600 "a zero-dimensional continuant fiat boundary is a fiat point whose location is defined in relation to some material entity. (axiom label in BFO2 Reference: [031-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/031-001"} property_value: IAO:0000602 "(iff (ZeroDimensionalContinuantFiatBoundary a) (and (ContinuantFiatBoundary a) (exists (b) (and (ZeroDimensionalSpatialRegion b) (forall (t) (locatedInAt a b t)))))) // axiom label in BFO2 CLIF: [031-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/031-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000148 name: zero-dimensional temporal region is_a: BFO:0000008 ! temporal region property_value: BFO:0000179 "0d-t-region" xsd:string property_value: BFO:0000180 "ZeroDimensionalTemporalRegion" xsd:string property_value: IAO:0000112 "a temporal region that is occupied by a process boundary" xsd:string property_value: IAO:0000112 "right now" xsd:string property_value: IAO:0000112 "the moment at which a child is born" xsd:string property_value: IAO:0000112 "the moment at which a finger is detached in an industrial accident" xsd:string property_value: IAO:0000112 "the moment of death." xsd:string property_value: IAO:0000118 "temporal instant." xsd:string property_value: IAO:0000600 "A zero-dimensional temporal region is a temporal region that is without extent. (axiom label in BFO2 Reference: [102-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/102-001"} property_value: IAO:0000602 "(forall (x) (if (ZeroDimensionalTemporalRegion x) (TemporalRegion x))) // axiom label in BFO2 CLIF: [102-001]" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/102-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: BFO:0000182 name: history is_a: BFO:0000015 ! process property_value: BFO:0000179 "history" xsd:string property_value: BFO:0000180 "History" xsd:string property_value: IAO:0000600 "A history is a process that is the sum of the totality of processes taking place in the spatiotemporal region occupied by a material entity or site, including processes on the surface of the entity or within the cavities to which it serves as host. (axiom label in BFO2 Reference: [138-001])" xsd:string {http://purl.obolibrary.org/obo/IAO_0010000="http://purl.obolibrary.org/obo/bfo/axiom/138-001"} property_value: isDefinedBy http://purl.obolibrary.org/obo/bfo.owl [Term] id: CHEBI:100147 name: nalidixic acid namespace: chebi_ontology alt_id: CHEBI:7456 def: "A monocarboxylic acid comprising 1,8-naphthyridin-4-one substituted by carboxylic acid, ethyl and methyl groups at positions 3, 1, and 7, respectively. An orally administered antibacterial, it is used in the treatment of lower urinary-tract infections due to Gram-negative bacteria, including the majority of E. coli, Enterobacter, Klebsiella, and Proteus species." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,4-dihydro-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid" RELATED [ChemIDplus] synonym: "1-Aethyl-7-methyl-1,8-naphthyridin-4-on-3-karbonsaeure" RELATED [ChemIDplus] synonym: "1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid" RELATED [ChemIDplus] synonym: "1-ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one-3-carboxylic acid" RELATED [ChemIDplus] synonym: "1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "1-Ethyl-7-methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid" RELATED [ChEMBL] synonym: "232.085" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "232.23530" RELATED MASS [ChEBI] synonym: "3-carboxy-1-ethyl-7-methyl-1,8-naphthyridin-4-one" RELATED [ChemIDplus] synonym: "acide nalidixique" RELATED INN [ChemIDplus] synonym: "acido nalidixico" RELATED INN [ChemIDplus] synonym: "acidum nalidixicum" RELATED INN [ChemIDplus] synonym: "C12H12N2O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "CCn1cc(C(O)=O)c(=O)c2ccc(C)nc12" RELATED SMILES [ChEBI] synonym: "InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)" RELATED InChI [ChEBI] synonym: "MHWLWQUZZRMNGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "NALIDIXIC ACID" EXACT [ChEMBL] synonym: "Nalidixic acid" EXACT [KEGG_COMPOUND] synonym: "nalidixic acid" RELATED INN [ChemIDplus] xref: CAS:389-08-2 "KEGG COMPOUND" xref: colombos:NALIDIXIC_ACID xref: Drug_Central:1875 "DrugCentral" xref: DrugBank:DB00779 xref: KEGG:C05079 xref: KEGG:D00183 xref: LINCS:LSM-5590 xref: Patent:BE612258 xref: Patent:US3590036 xref: PDBeChem:NIX xref: PMID:11321869 "Europe PMC" xref: PMID:12002106 "Europe PMC" xref: PMID:12399485 "Europe PMC" xref: PMID:12702698 "Europe PMC" xref: PMID:14107587 "Europe PMC" xref: PMID:16107187 "Europe PMC" xref: PMID:16423473 "Europe PMC" xref: PMID:16667857 "Europe PMC" xref: PMID:16803589 "Europe PMC" xref: PMID:17132068 "Europe PMC" xref: PMID:17631104 "Europe PMC" xref: PMID:18788798 "Europe PMC" xref: PMID:19071706 "Europe PMC" xref: PMID:28166217 "Europe PMC" xref: Reaxys:750515 "Reaxys" xref: Wikipedia:Nalidixic_Acid is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:73537 ! 1,8-naphthyridine derivative is_a: CHEBI:86324 ! quinolone antibiotic relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:59517 ! DNA synthesis inhibitor relationship: is_conjugate_acid_of CHEBI:62070 ! nalidixic acid anion [Term] id: CHEBI:100241 name: ciprofloxacin namespace: chebi_ontology alt_id: CHEBI:102718 alt_id: CHEBI:3717 alt_id: CHEBI:41638 def: "A quinolone that is quinolin-4(1H)-one bearing cyclopropyl, carboxylic acid, fluoro and piperazin-1-yl substituents at positions 1, 3, 6 and 7, respectively." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid" RELATED [ChemIDplus] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" RELATED [ChEMBL] synonym: "1-Cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydro-quinoline-3-carboxylic acid" RELATED [ChEMBL] synonym: "1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID" RELATED [PDBeChem] synonym: "1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid" RELATED [ChEMBL] synonym: "1-Cyclopropyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid" RELATED [ChEMBL] synonym: "1-cyclopropyl-6-fluoro-7-hexahydro-1-pyrazinyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid" RELATED [ChEMBL] synonym: "331.133" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "331.34150" RELATED MASS [ChEBI] synonym: "C17H18FN3O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "Ciprofloxacin" EXACT [KEGG_COMPOUND] synonym: "ciprofloxacin" EXACT [ChEMBL] synonym: "ciprofloxacin" RELATED INN [ChemIDplus] synonym: "ciprofloxacine" RELATED INN [ChemIDplus] synonym: "ciprofloxacino" RELATED INN [ChemIDplus] synonym: "ciprofloxacinum" RELATED INN [ChemIDplus] synonym: "InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)" RELATED InChI [ChEBI] synonym: "MYSWGUAQZAJSOK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O" RELATED SMILES [ChEBI] xref: Beilstein:3568352 "Beilstein" xref: CAS:85721-33-1 "KEGG COMPOUND" xref: colombos:CIPROFLOXACIN xref: Drug_Central:659 "DrugCentral" xref: DrugBank:DB00537 xref: HMDB:HMDB14677 xref: KEGG:C05349 xref: KEGG:D00186 xref: LINCS:LSM-5226 xref: Patent:DE3142854 xref: Patent:US4670444 xref: PDBeChem:CPF xref: PMID:10397494 "ChEMBL" xref: PMID:10737746 "ChEMBL" xref: Reaxys:3568352 "Reaxys" xref: Wikipedia:Ciprofloxacin is_a: CHEBI:23765 ! quinolone is_a: CHEBI:26512 ! quinolinemonocarboxylic acid is_a: CHEBI:36709 ! aminoquinoline is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:86324 ! quinolone antibiotic is_a: CHEBI:87211 ! fluoroquinolone antibiotic relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:50750 ! EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor relationship: has_role CHEBI:53559 ! topoisomerase IV inhibitor relationship: has_role CHEBI:59517 ! DNA synthesis inhibitor relationship: has_role CHEBI:78298 ! environmental contaminant [Term] id: CHEBI:100246 name: norfloxacin namespace: chebi_ontology alt_id: CHEBI:7629 def: "A quinolinemonocarboxylic acid with broad-spectrum antibacterial activity against most gram-negative and gram-positive bacteria. Norfloxacin is bactericidal and its mode of action depends on blocking of bacterial DNA replication by binding itself to an enzyme called DNA gyrase." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,4-Dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid" RELATED [ChemIDplus] synonym: "1-Ethyl-6-fluor-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-chinolincarbonsaeure" RELATED [ChemIDplus] synonym: "1-Ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid" RELATED [ChemIDplus] synonym: "1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "319.133" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "319.33080" RELATED MASS [ChEBI] synonym: "C16H18FN3O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1" RELATED SMILES [ChEBI] synonym: "InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)" RELATED InChI [ChEBI] synonym: "NFLX" RELATED [KEGG_DRUG] synonym: "norfloxacin" RELATED INN [KEGG_DRUG] synonym: "norfloxacine" RELATED INN [ChemIDplus] synonym: "norfloxacino" RELATED INN [ChemIDplus] synonym: "norfloxacinum" RELATED INN [ChemIDplus] synonym: "OGJPXUAPXNRGGI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:567897 "Beilstein" xref: CAS:70458-96-7 "KEGG COMPOUND" xref: colombos:NORFLOXACIN xref: Drug_Central:1967 "DrugCentral" xref: DrugBank:DB01059 xref: Gmelin:1576626 "Gmelin" xref: HMDB:HMDB15192 xref: KEGG:C06687 xref: KEGG:D00210 xref: LINCS:LSM-5286 xref: Patent:BE863429 xref: Patent:DE2840910 xref: Patent:US4146719 xref: Patent:US4292317 xref: PMID:3317294 "Europe PMC" xref: PMID:3908074 "Europe PMC" xref: PMID:6211142 "Europe PMC" xref: PMID:6224685 "Europe PMC" xref: PMID:6234465 "Europe PMC" xref: PMID:6454381 "Europe PMC" xref: PMID:6461606 "Europe PMC" xref: Reaxys:567897 "Reaxys" xref: Wikipedia:Norfloxacin is_a: CHEBI:23765 ! quinolone is_a: CHEBI:26512 ! quinolinemonocarboxylic acid is_a: CHEBI:46848 ! N-arylpiperazine is_a: CHEBI:86324 ! quinolone antibiotic is_a: CHEBI:87211 ! fluoroquinolone antibiotic relationship: has_role CHEBI:35703 ! xenobiotic relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:59517 ! DNA synthesis inhibitor relationship: has_role CHEBI:78298 ! environmental contaminant [Term] id: CHEBI:102484 name: sulfisoxazole namespace: chebi_ontology alt_id: CHEBI:9343 def: "A sulfonamide antibacterial with an oxazole substituent. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "267.068" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "267.30400" RELATED MASS [ChEBI] synonym: "3,4-Dimethyl-5-sulfanilamidoisoxazole" RELATED [ChemIDplus] synonym: "3,4-Dimethyl-5-sulfonamidoisoxazole" RELATED [ChemIDplus] synonym: "3,4-Dimethyl-5-sulphanilamidoisoxazole" RELATED [ChemIDplus] synonym: "3,4-Dimethyl-5-sulphonamidoisoxazole" RELATED [ChemIDplus] synonym: "3,4-Dimethylisoxazole-5-sulfanilamide" RELATED [ChemIDplus] synonym: "3,4-Dimethylisoxazole-5-sulphanilamide" RELATED [ChemIDplus] synonym: "4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide" RELATED [NIST_Chemistry_WebBook] synonym: "4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulphonamide" RELATED [ChemIDplus] synonym: "4-amino-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC] synonym: "5-(4-Aminophenylsulfonamido)-3,4-dimethylisoxazole" RELATED [ChemIDplus] synonym: "5-(p-Aminobenzenesulfonamido)-3,4-dimethylisoxazole" RELATED [ChemIDplus] synonym: "5-(p-Aminobenzenesulphonamido)-3,4-dimethylisoxazole" RELATED [ChemIDplus] synonym: "5-Sulfanilamido-3,4-dimethylisoxazole" RELATED [ChemIDplus] synonym: "5-Sulphanilamido-3,4-dimethyl-isoxazole" RELATED [ChemIDplus] synonym: "C11H13N3O3S" RELATED FORMULA [KEGG_COMPOUND] synonym: "Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C" RELATED SMILES [ChEBI] synonym: "InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3" RELATED InChI [ChEBI] synonym: "N'-(3,4)Dimethylisoxazol-5-yl-sulphanilamide" RELATED [ChemIDplus] synonym: "N(1)-(3,4-dimethyl-5-isoxazolyl)sulfanilamide" RELATED [ChemIDplus] synonym: "N(1)-(3,4-dimethyl-5-isoxazolyl)sulphanilamide" RELATED [ChemIDplus] synonym: "NHUHCSRWZMLRLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Sulfadimethylisoxazole" RELATED [DrugBank] synonym: "Sulfafurazol" RELATED [DrugBank] synonym: "sulfafurazole" RELATED INN [KEGG_DRUG] synonym: "sulfafurazolum" RELATED INN [ChemIDplus] synonym: "Sulfaisoxazole" RELATED [DrugBank] synonym: "Sulfasoxazole" RELATED [DrugBank] synonym: "Sulfisonazole" RELATED [DrugBank] synonym: "Sulfisoxasole" RELATED [DrugBank] synonym: "Sulfisoxazol" RELATED [DrugBank] synonym: "Sulfofurazole" RELATED [DrugBank] synonym: "Sulphadimethylisoxazole" RELATED [NIST_Chemistry_WebBook] synonym: "Sulphafurazol" RELATED [DrugBank] synonym: "Sulphafurazole" RELATED [DrugBank] synonym: "Sulphaisoxazole" RELATED [DrugBank] synonym: "Sulphisoxazol" RELATED [DrugBank] synonym: "Sulphofurazole" RELATED [DrugBank] xref: Beilstein:263871 "Beilstein" xref: CAS:127-69-5 "ChemIDplus" xref: colombos:SULFISOXAZOLE xref: colombos:SULFISOXAZOLE\:+UNKNOWN xref: Drug_Central:2529 "DrugCentral" xref: DrugBank:DB00263 xref: Gmelin:864477 "Gmelin" xref: KEGG:C07318 xref: KEGG:D00450 xref: LINCS:LSM-3120 xref: Patent:US2430094 xref: PMID:1861917 "Europe PMC" xref: PMID:4960234 "Europe PMC" xref: PMID:7356572 "Europe PMC" xref: Wikipedia:Sulfisoxazole is_a: CHEBI:55373 ! isoxazoles is_a: CHEBI:87228 ! sulfonamide antibiotic relationship: has_functional_parent CHEBI:45373 ! sulfanilamide relationship: has_role CHEBI:36047 ! antibacterial drug [Term] id: CHEBI:10545 name: electron namespace: chebi_ontology def: "Elementary particle not affected by the strong force having a spin 1/2, a negative elementary charge and a rest mass of 0.000548579903(13) u, or 0.51099906(15) MeV." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "0.000548579903" RELATED MASS [ChEBI] synonym: "[*-]" RELATED SMILES [ChEBI] synonym: "beta" RELATED [IUPAC] synonym: "beta(-)" RELATED [ChEBI] synonym: "beta-particle" RELATED [IUPAC] synonym: "e" RELATED [IUPAC] synonym: "e(-)" RELATED [UniProt] synonym: "e-" RELATED [KEGG_COMPOUND] synonym: "electron" EXACT [KEGG_COMPOUND] synonym: "electron" EXACT IUPAC_NAME [IUPAC] synonym: "electron" EXACT [ChEBI] synonym: "negatron" RELATED [IUPAC] xref: KEGG:C05359 xref: PMID:21614077 "Europe PMC" is_a: CHEBI:36338 ! lepton [Term] id: CHEBI:10642 name: scyllo-inositol namespace: chebi_ontology alt_id: CHEBI:26614 subset: 3_STAR synonym: "(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,3,5/2,4,6-cyclohexanehexol" RELATED [IUPAC] synonym: "180.063" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "180.15588" RELATED MASS [ChEBI] synonym: "C6H12O6" RELATED FORMULA [KEGG_COMPOUND] synonym: "CDAISMWEOUEBRE-CDRYSYESSA-N" RELATED InChIKey [ChEBI] synonym: "Cocositol" RELATED [NIST_Chemistry_WebBook] synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-" RELATED InChI [ChEBI] synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI] synonym: "Quercinitol" RELATED [ChemIDplus] synonym: "Scyllitol" RELATED [ChemIDplus] synonym: "scyllo-Inositol" EXACT [KEGG_COMPOUND] synonym: "scyllo-inositol" EXACT IUPAC_NAME [IUPAC] synonym: "scyllo-inositol" EXACT [UniProt] xref: Beilstein:2206312 "Beilstein" xref: CAS:488-59-5 "KEGG COMPOUND" xref: Gmelin:561300 "Gmelin" xref: KEGG:C06153 xref: PMID:24352657 "Europe PMC" xref: Reaxys:2206312 "Reaxys" is_a: CHEBI:24848 ! inositol relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:113455 name: sodium benzoate namespace: chebi_ontology def: "An organic sodium salt resulting from the replacement of the proton from the carboxy group of benzoic acid by a sodium ion." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "144.019" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "144.103" RELATED MASS [ChEBI] synonym: "Benzoic acid, sodium salt" RELATED [ChemIDplus] synonym: "C(C=1C=CC=CC1)([O-])=O.[Na+]" RELATED SMILES [ChEBI] synonym: "C7H5NaO2" RELATED FORMULA [ChEBI] synonym: "E211" RELATED [ChEBI] synonym: "InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1" RELATED InChI [ChEBI] synonym: "Sodium benzoate" RELATED BRAND_NAME [KEGG_DRUG] synonym: "sodium benzoate" EXACT IUPAC_NAME [IUPAC] synonym: "WXMKPNITSTVMEF-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] xref: CAS:532-32-1 "ChemIDplus" xref: colombos:SODIUM_BENZOATE xref: colombos:SODIUMBENZOATE xref: KEGG:D02277 xref: PMID:25377186 "Europe PMC" xref: PMID:25582668 "Europe PMC" xref: PMID:26585641 "Europe PMC" xref: PMID:26706697 "Europe PMC" xref: PMID:26749113 "Europe PMC" xref: PMID:26870932 "Europe PMC" xref: PMID:26875563 "Europe PMC" xref: PMID:26907495 "Europe PMC" xref: PMID:26951541 "Europe PMC" xref: PMID:26989415 "Europe PMC" xref: PMID:27000017 "Europe PMC" xref: Reaxys:1100243 "Reaxys" xref: Wikipedia:Sodium_benzoate is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:16150 ! benzoate relationship: has_role CHEBI:64996 ! EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor relationship: has_role CHEBI:65001 ! EC 3.1.1.3 (triacylglycerol lipase) inhibitor relationship: has_role CHEBI:65256 ! antimicrobial food preservative relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: has_role CHEBI:88188 ! drug allergen [Term] id: CHEBI:11955 name: 4-amino-3-hydroxybutanoate namespace: chebi_ontology def: "The conjugate base of gamma-amino-beta-hydroxybutyric acid arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "118.050" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "118.11126" RELATED MASS [ChEBI] synonym: "4-Amino-3-hydroxybutanoate" EXACT [KEGG_COMPOUND] synonym: "C4H8NO3" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p-1" RELATED InChI [ChEBI] synonym: "NCC(O)CC([O-])=O" RELATED SMILES [ChEBI] synonym: "YQGDEPYYFWUPGO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] xref: CAS:352-21-6 "KEGG COMPOUND" xref: KEGG:C03678 "ChEBI" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion is_a: CHEBI:71666 ! gamma-amino acid anion relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: is_conjugate_base_of CHEBI:16080 ! gamma-amino-beta-hydroxybutyric acid relationship: is_conjugate_base_of CHEBI:57630 ! gamma-amino-beta-hydroxybutyric acid zwitterion [Term] id: CHEBI:12936 name: D-galactose namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "180.15588" RELATED MASS [ChEBI] synonym: "C6H12O6" RELATED FORMULA [ChEBI] synonym: "D-Gal" RELATED [JCBN] synonym: "D-galacto-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "D-galactose" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:17608 ! D-aldohexose is_a: CHEBI:28260 ! galactose relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:131367 name: 3-hydroxy-3-butenoic acid namespace: chebi_ontology def: "A 3-hydroxymonocarboxylic acid that is the 3-hydroxy derivative of 3-butenoic acid." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "102.032" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "102.089" RELATED MASS [ChEBI] synonym: "3-hydroxybut-3-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "C4H6O3" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h5H,1-2H2,(H,6,7)" RELATED InChI [ChEBI] synonym: "OC(CC(O)=O)=C" RELATED SMILES [ChEBI] synonym: "YMXHTKKMLXGXDC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Chemspider:8637633 is_a: CHEBI:1549 ! 3-hydroxymonocarboxylic acid is_a: CHEBI:33823 ! enol relationship: is_tautomer_of CHEBI:15344 ! acetoacetic acid [Term] id: CHEBI:131401 name: hexopyranosyl hexopyranoside namespace: chebi_ontology def: "A disaccharide formed by a (1<->1)-glycosidic bond between two hexopyranose units." [] subset: 3_STAR synonym: "hexopyranosyl hexopyranoside" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:24407 ! glycosyl glycoside [Term] id: CHEBI:131604 name: Mycoplasma genitalium metabolite namespace: chebi_ontology def: "Any bacterial metabolite produced during a metabolic reaction in Mycoplasma genitalium." [] subset: 3_STAR synonym: "Mycoplasma genitalium metabolites" RELATED [ChEBI] is_a: CHEBI:76969 ! bacterial metabolite [Term] id: CHEBI:131620 name: C24-steroid namespace: chebi_ontology def: "A steroid compound with a structure based on a 24-carbon (cholane) skeleton." [] subset: 3_STAR synonym: "C24-steroids" RELATED [ChEBI] is_a: CHEBI:131657 ! cholane derivative [Term] id: CHEBI:131657 name: cholane derivative namespace: chebi_ontology def: "Any steroid (or derivative) based on a cholane skeleton." [] subset: 3_STAR synonym: "cholane derivatives" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid relationship: has_parent_hydride CHEBI:35519 ! cholane [Term] id: CHEBI:131878 name: cholanic acid anion namespace: chebi_ontology def: "Any steroid acid anion based on a cholanic acid skeleton." [] subset: 3_STAR synonym: "cholanic acid anions" RELATED [ChEBI] synonym: "cholanoic acid anions" RELATED [ChEBI] is_a: CHEBI:36235 ! bile acid anion [Term] id: CHEBI:131879 name: cholanic acid conjugate anion namespace: chebi_ontology def: "An organic anion obtained by deprotonation of any cholanic acid conjugate." [] subset: 3_STAR synonym: "cholanic acid conjugate anions" RELATED [SUBMITTER] synonym: "cholanoic acid conjugate anion" RELATED [SUBMITTER] synonym: "cholanoic acid conjugate anions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion [Term] id: CHEBI:131927 name: dicarboxylic acids and O-substituted derivatives namespace: chebi_ontology def: "A class of carbonyl compound encompassing dicarboxylic acids and any derivatives obtained by substitution of either one or both of the carboxy hydrogens." [] subset: 3_STAR synonym: "dicarboxylic acids and derivatives" RELATED [ChEBI] is_a: CHEBI:36586 ! carbonyl compound [Term] id: CHEBI:132130 name: hydroxyquinone namespace: chebi_ontology def: "Any quinone in which one or more of the carbons making up the quinone moiety is substituted by a hydroxy group." [] subset: 3_STAR synonym: "hydroxyquinones" RELATED [ChEBI] is_a: CHEBI:33822 ! organic hydroxy compound is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:132142 name: 1,4-naphthoquinones namespace: chebi_ontology def: "A naphthoquinone in which the oxo groups of the quinone moiety are at positions 1 and 4 of the parent naphthalene ring." [] subset: 3_STAR is_a: CHEBI:25481 ! naphthoquinone is_a: CHEBI:25830 ! p-quinones [Term] id: CHEBI:132155 name: hydroxynaphthoquinone namespace: chebi_ontology def: "Any naphthoquinone in which the naphthaoquinone moiety is substituted by at least one hydroxy group." [] subset: 3_STAR synonym: "hydroxynaphthoquinones" RELATED [ChEBI] xref: Wikipedia:Hydroxynaphthoquinone is_a: CHEBI:132130 ! hydroxyquinone is_a: CHEBI:25481 ! naphthoquinone [Term] id: CHEBI:132157 name: hydroxy-1,4-naphthoquinone namespace: chebi_ontology def: "Any member of the class of 1,4-naphthoquinones in which the naphthoquinone moiety is substituted by at least one hydroxy group." [] subset: 3_STAR synonym: "hydroxy-1,4-naphthoquinones" RELATED [ChEBI] is_a: CHEBI:132142 ! 1,4-naphthoquinones is_a: CHEBI:132155 ! hydroxynaphthoquinone [Term] id: CHEBI:132362 name: citrate(4-) namespace: chebi_ontology def: "A citrate anion obtained by deprotonation of the three carboxy groups as well as the hydroxy group of citric acid." [] subset: 3_STAR synonym: "-4" RELATED CHARGE [ChEBI] synonym: "187.996" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "188.092" RELATED MASS [ChEBI] synonym: "2-oxido-1,2,3-propanetricarboxylate" RELATED [ChEBI] synonym: "2-oxidopropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "C(=O)([O-])C(CC(=O)[O-])(CC(=O)[O-])[O-]" RELATED SMILES [ChEBI] synonym: "C6H4O7" RELATED FORMULA [ChEBI] synonym: "citric acid tetraanion" RELATED [ChEBI] synonym: "InChI=1S/C6H7O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)(H,11,12)/q-1/p-3" RELATED InChI [ChEBI] synonym: "KSXLKRAZYZIYCZ-UHFFFAOYSA-K" RELATED InChIKey [ChEBI] xref: Chemspider:34552020 is_a: CHEBI:133748 ! citrate anion relationship: is_conjugate_base_of CHEBI:16947 ! citrate(3-) [Term] id: CHEBI:13248 name: anilide namespace: chebi_ontology def: "Any aromatic amide obtained by acylation of aniline." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "120.045" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "120.12860" RELATED MASS [ChEBI] synonym: "[*]C(=O)Nc1ccccc1" RELATED SMILES [ChEBI] synonym: "an anilide" RELATED [UniProt] synonym: "C7H6NOR" RELATED FORMULA [ChEBI] synonym: "N-phenyl amide" RELATED [ChEBI] synonym: "N-phenyl amides" RELATED [ChEBI] xref: KEGG:C01402 xref: PMID:23535982 "Europe PMC" xref: PMID:23968552 "Europe PMC" xref: PMID:24273122 "Europe PMC" xref: PMID:6205897 "Europe PMC" is_a: CHEBI:22712 ! benzenes is_a: CHEBI:62733 ! aromatic amide relationship: has_functional_parent CHEBI:17296 ! aniline [Term] id: CHEBI:132717 name: bleaching agent namespace: chebi_ontology def: "A reagent that lightens or whitens a substrate through chemical reaction. Bleaching reactions usually involve oxidative or reductive processes that degrade colour systems. Bleaching can occur by destroying one or more of the double bonds in the conjugated chain, by cleaving the conjugated chain, or by oxidation of one of the other moieties in the conjugated chain. Their reactivity results in many bleaches having strong bactericidal, disinfecting, and sterilising properties." [] subset: 3_STAR xref: Wikipedia:Bleach is_a: CHEBI:33893 ! reagent [Term] id: CHEBI:132943 name: aspartate namespace: chebi_ontology subset: 1_STAR synonym: "aspartate anion" RELATED [ChEBI] synonym: "aspartic acid anion" RELATED [ChEBI] is_a: CHEBI:33558 ! alpha-amino-acid anion is_a: CHEBI:35693 ! dicarboxylic acid anion relationship: is_conjugate_base_of CHEBI:22660 ! aspartic acid relationship: MCO:0000858 MCO:0000865 ! sucrose 15% nitrogen source [Term] id: CHEBI:132950 name: tartrate namespace: chebi_ontology alt_id: CHEBI:35396 def: "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of any tartaric acid." [] subset: 3_STAR synonym: "tartaric acid anion" RELATED [ChEBI] synonym: "tartaric acid anions" RELATED [ChEBI] synonym: "tartrate" EXACT [ChEBI] synonym: "tartrate anion" RELATED [ChEBI] synonym: "tartrate anions" RELATED [ChEBI] synonym: "tartrates" RELATED [ChEBI] is_a: CHEBI:33798 ! tetraric acid anion [Term] id: CHEBI:132951 name: maleate namespace: chebi_ontology def: "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of maleic acid." [] subset: 3_STAR synonym: "maleate anion" RELATED [ChEBI] synonym: "maleate anions" RELATED [ChEBI] synonym: "maleates" RELATED [ChEBI] synonym: "maleic acid anion" RELATED [ChEBI] synonym: "maleic acid anions" RELATED [ChEBI] is_a: CHEBI:35693 ! dicarboxylic acid anion relationship: is_conjugate_base_of CHEBI:18300 ! maleic acid [Term] id: CHEBI:133292 name: 3-oxo fatty acid anion namespace: chebi_ontology def: "An oxo fatty acid anion obtained by deprotonation of the carboxy group of any 3-oxo fatty acid." [] subset: 3_STAR synonym: "*C(CC(=O)[O-])=O" RELATED SMILES [ChEBI] synonym: "-1" RELATED CHARGE [ChEBI] synonym: "3-keto fatty acid anion" RELATED [SUBMITTER] synonym: "3-keto fatty acid anions" RELATED [ChEBI] synonym: "86.000" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "86.046" RELATED MASS [ChEBI] synonym: "a 3-oxo fatty acid" RELATED [UniProt] synonym: "C3H2O3R" RELATED FORMULA [ChEBI] is_a: CHEBI:35973 ! 3-oxo monocarboxylic acid anion is_a: CHEBI:59836 ! oxo fatty acid anion relationship: is_conjugate_base_of CHEBI:134416 ! 3-oxo fatty acid [Term] id: CHEBI:133331 name: metal oxide namespace: chebi_ontology def: "An inorganic oxide that is an oxide of any metal." [] subset: 3_STAR synonym: "metal oxides" RELATED [ChEBI] is_a: CHEBI:24836 ! inorganic oxide [Term] id: CHEBI:133341 name: choline chloride namespace: chebi_ontology def: "A quaternary ammonium salt with choline cation and chloride anion." [] subset: 3_STAR synonym: "(2-Hydroxyethyl)trimethylammonium chloride" RELATED [ChemIDplus] synonym: "(beta-Hydroxyethyl)trimethylammonium chloride" RELATED [ChemIDplus] synonym: "0" RELATED CHARGE [ChEBI] synonym: "139.076" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "139.624" RELATED MASS [ChEBI] synonym: "2-Hydroxy-N,N,N,-trimethylethanaminium chloride" RELATED [ChemIDplus] synonym: "2-hydroxy-N,N,N-trimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "[Cl-].[N+](CCO)(C)(C)C" RELATED SMILES [ChEBI] synonym: "Bilineurin chloride" RELATED [ChemIDplus] synonym: "Biocolina" RELATED [ChemIDplus] synonym: "Biocoline" RELATED [ChemIDplus] synonym: "C5H14ClNO" RELATED FORMULA [ChEBI] synonym: "Chloride de choline" RELATED [ChemIDplus] synonym: "Chlorure de choline" RELATED INN [ChemIDplus] synonym: "Choline chlorhydrate" RELATED [ChemIDplus] synonym: "choline chloride" RELATED INN [ChEBI] synonym: "Choline hydrochloride" RELATED [ChemIDplus] synonym: "Cholini chloridum" RELATED INN [ChemIDplus] synonym: "Cholinium chloride" RELATED [ChemIDplus] synonym: "Cloruro de colina" RELATED INN [ChemIDplus] synonym: "Hepacholine" RELATED [ChemIDplus] synonym: "InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1" RELATED InChI [ChEBI] synonym: "Lipotril" RELATED [ChemIDplus] synonym: "Luridin chloride" RELATED [ChemIDplus] synonym: "Paresan" RELATED [ChemIDplus] synonym: "SGMZJAMFUVOLNK-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "Trimethyl(2-hydroxyethyl)ammonium chloride" RELATED [ChemIDplus] xref: Beilstein:3563126 "Beilstein" xref: CAS:67-48-1 "NIST Chemistry WebBook" xref: PMID:12962717 "Europe PMC" xref: PMID:17596274 "Europe PMC" xref: PMID:20396712 "Europe PMC" xref: PMID:24905385 "Europe PMC" xref: PMID:25037344 "Europe PMC" xref: PMID:6196640 "Europe PMC" xref: PMID:8047569 "Europe PMC" xref: Reaxys:3563126 "Reaxys" xref: Wikipedia:Choline_chloride is_a: CHEBI:23114 ! chloride salt is_a: CHEBI:35273 ! quaternary ammonium salt relationship: has_part CHEBI:15354 ! choline relationship: has_role CHEBI:82655 ! animal growth promotant [Term] id: CHEBI:133673 name: glyphosate(1-) namespace: chebi_ontology def: "An organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups as well as protonation of the amino group of glyphosate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.)." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "168.006" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "168.065" RELATED MASS [ChEBI] synonym: "C3H7NO5P" RELATED FORMULA [ChEBI] synonym: "glyphosate" RELATED [UniProt] synonym: "InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p-1" RELATED InChI [ChEBI] synonym: "O=C([O-])C[NH2+]CP(=O)(O)[O-]" RELATED SMILES [ChEBI] synonym: "XDDAORKBJWWYJS-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_acid_of CHEBI:67052 ! glyphosate(2-) relationship: is_conjugate_base_of CHEBI:27744 ! glyphosate [Term] id: CHEBI:133748 name: citrate anion namespace: chebi_ontology def: "A tricarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of citric acid." [] subset: 3_STAR synonym: "citrate" RELATED [ChEBI] synonym: "citrate anions" RELATED [ChEBI] is_a: CHEBI:35753 ! tricarboxylic acid anion relationship: is_conjugate_base_of CHEBI:30769 ! citric acid [Term] id: CHEBI:133773 name: pimelate namespace: chebi_ontology def: "A tricarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of pimelic acid." [] subset: 3_STAR synonym: "heptanedioic acid anion" RELATED [ChEBI] synonym: "heptanedioic acid anions" RELATED [ChEBI] synonym: "pimelates" RELATED [ChEBI] synonym: "pimelic acid anion" RELATED [ChEBI] synonym: "pimelic acid anions" RELATED [ChEBI] is_a: CHEBI:35693 ! dicarboxylic acid anion relationship: is_conjugate_base_of CHEBI:30531 ! pimelic acid [Term] id: CHEBI:134084 name: EC 1.15.1.1 (superoxide dismutase) inhibitor namespace: chebi_ontology subset: 1_STAR synonym: "copper-zinc superoxide dismutase inhibitor" RELATED [ChEBI] synonym: "copper-zinc superoxide dismutase inhibitors" RELATED [ChEBI] synonym: "Cu,Zn-SOD inhibitor" RELATED [ChEBI] synonym: "Cu,Zn-SOD inhibitors" RELATED [ChEBI] synonym: "Cu-Zn superoxide dismutase inhibitor" RELATED [ChEBI] synonym: "Cu-Zn superoxide dismutase inhibitors" RELATED [ChEBI] synonym: "cuprein inhibitor" RELATED [ChEBI] synonym: "cuprein inhibitors" RELATED [ChEBI] synonym: "cytocuprein inhibitor" RELATED [ChEBI] synonym: "cytocuprein inhibitors" RELATED [ChEBI] synonym: "EC 1.15.1.1 (superoxide dismutase) inhibitors" RELATED [ChEBI] synonym: "EC 1.15.1.1 inhibitor" RELATED [ChEBI] synonym: "EC 1.15.1.1 inhibitors" RELATED [ChEBI] synonym: "erythrocuprein inhibitor" RELATED [ChEBI] synonym: "erythrocuprein inhibitors" RELATED [ChEBI] synonym: "Fe-SOD inhibitor" RELATED [ChEBI] synonym: "Fe-SOD inhibitors" RELATED [ChEBI] synonym: "ferrisuperoxide dismutase inhibitor" RELATED [ChEBI] synonym: "ferrisuperoxide dismutase inhibitors" RELATED [ChEBI] synonym: "hemocuprein inhibitor" RELATED [ChEBI] synonym: "hemocuprein inhibitors" RELATED [ChEBI] synonym: "hepatocuprein inhibitor" RELATED [ChEBI] synonym: "hepatocuprein inhibitors" RELATED [ChEBI] synonym: "Mn-SOD inhibitor" RELATED [ChEBI] synonym: "Mn-SOD inhibitors" RELATED [ChEBI] synonym: "SOD inhibitor" RELATED [ChEBI] synonym: "SOD inhibitors" RELATED [ChEBI] synonym: "SOD-1 inhibitor" RELATED [ChEBI] synonym: "SOD-1 inhibitors" RELATED [ChEBI] synonym: "SOD-2 inhibitor" RELATED [ChEBI] synonym: "SOD-2 inhibitors" RELATED [ChEBI] synonym: "SOD-3 inhibitor" RELATED [ChEBI] synonym: "SOD-3 inhibitors" RELATED [ChEBI] synonym: "SOD-4 inhibitor" RELATED [ChEBI] synonym: "SOD-4 inhibitors" RELATED [ChEBI] synonym: "SODF inhibitor" RELATED [ChEBI] synonym: "SODF inhibitors" RELATED [ChEBI] synonym: "SODS inhibitor" RELATED [ChEBI] synonym: "SODS inhibitors" RELATED [ChEBI] synonym: "superoxidase dismutase inhibitor" RELATED [ChEBI] synonym: "superoxidase dismutase inhibitors" RELATED [ChEBI] synonym: "superoxide dismutase (EC 1.15.1.1) inhibitor" RELATED [ChEBI] synonym: "superoxide dismutase (EC 1.15.1.1) inhibitors" RELATED [ChEBI] synonym: "superoxide dismutase I inhibitor" RELATED [ChEBI] synonym: "superoxide dismutase I inhibitors" RELATED [ChEBI] synonym: "superoxide dismutase II inhibitor" RELATED [ChEBI] synonym: "superoxide dismutase II inhibitors" RELATED [ChEBI] synonym: "superoxide dismutase inhibitor" RELATED [ChEBI] synonym: "superoxide dismutase inhibitors" RELATED [ChEBI] synonym: "superoxide:superoxide oxidoreductase inhibitor" RELATED [ChEBI] synonym: "superoxide:superoxide oxidoreductase inhibitors" RELATED [ChEBI] is_a: CHEBI:76742 ! EC 1.15.* (oxidoreductase acting on superoxide as acceptor) inhibitor [Term] id: CHEBI:134107 name: CHIR-090 namespace: chebi_ontology def: "An L-threonine derivative obtained by formal condensation of the carboxy group of 4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzoic acid with the amino group of N-hydroxy-L-threoninamide." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "437.195" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "437.489" RELATED MASS [ChEBI] synonym: "C24H27N3O5" RELATED FORMULA [ChEBI] synonym: "FQYBTYFKOHPWQT-VGSWGCGISA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1" RELATED InChI [ChEBI] synonym: "N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide" EXACT IUPAC_NAME [IUPAC] synonym: "O1CCN(CC1)CC2=CC=C(C=C2)C#CC3=CC=C(C(=O)N[C@@H]([C@H](O)C)C(=O)NO)C=C3" RELATED SMILES [ChEBI] xref: colombos:CHIR-090 xref: PMCID:PMC3197220 "Europe PMC" xref: PMID:17335290 "Europe PMC" xref: PMID:18025458 "Europe PMC" xref: PMID:20516283 "Europe PMC" xref: PMID:21171638 "Europe PMC" xref: PMID:22024823 "Europe PMC" xref: PMID:26833150 "Europe PMC" xref: PMID:27330072 "Europe PMC" xref: PMID:27526195 "Europe PMC" xref: Reaxys:18777591 "Reaxys" is_a: CHEBI:22702 ! benzamides is_a: CHEBI:24650 ! hydroxamic acid is_a: CHEBI:38785 ! morpholines is_a: CHEBI:73474 ! acetylenic compound is_a: CHEBI:84189 ! L-threonine derivative relationship: has_role CHEBI:134108 ! lipopolysaccharide biosynthesis inhibitor relationship: has_role CHEBI:134109 ! EC 3.5.1.108 (UDP-3-O-acyl-N-acetylglucosamine deacetylase) inhibitor relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:134108 name: lipopolysaccharide biosynthesis inhibitor namespace: chebi_ontology def: "Any compound that inhibits the biosynthesis of any lipopolysaccharide." [] subset: 3_STAR synonym: "lipopolysaccharide biosynthesis inhibitors" RELATED [ChEBI] is_a: CHEBI:35222 ! inhibitor is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:134109 name: EC 3.5.1.108 (UDP-3-O-acyl-N-acetylglucosamine deacetylase) inhibitor namespace: chebi_ontology def: "An EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor that interferes with the action of UDP-3-O-acyl-N-acetylglucosamine deacetylase (EC 3.5.1.108)." [] subset: 3_STAR synonym: "deacetylase LpxC inhibitor" RELATED [ChEBI] synonym: "deacetylase LpxC inhibitors" RELATED [ChEBI] synonym: "EC 3.5.1.108 (UDP-3-O-acyl-N-acetylglucosamine deacetylase) inhibitors" RELATED [ChEBI] synonym: "EC 3.5.1.108 inhibitor" RELATED [ChEBI] synonym: "EC 3.5.1.108 inhibitors" RELATED [ChEBI] synonym: "LpxC deacetylase inhibitor" RELATED [ChEBI] synonym: "LpxC deacetylase inhibitors" RELATED [ChEBI] synonym: "LpxC enzyme inhibitor" RELATED [ChEBI] synonym: "LpxC enzyme inhibitors" RELATED [ChEBI] synonym: "LpxC inhibitor" RELATED [ChEBI] synonym: "LpxC inhibitors" RELATED [ChEBI] synonym: "UDP-(3-O-(R-3-hydroxymyristoyl))-N-acetylglucosamine deacetylase inhibitor" RELATED [ChEBI] synonym: "UDP-(3-O-(R-3-hydroxymyristoyl))-N-acetylglucosamine deacetylase inhibitors" RELATED [ChEBI] synonym: "UDP-(3-O-acyl)-N-acetylglucosamine deacetylase inhibitor" RELATED [ChEBI] synonym: "UDP-(3-O-acyl)-N-acetylglucosamine deacetylase inhibitors" RELATED [ChEBI] synonym: "UDP-3-O-((R)-3-hydroxymyristoyl)-N-acetylglucosamine deacetylase inhibitor" RELATED [ChEBI] synonym: "UDP-3-O-((R)-3-hydroxymyristoyl)-N-acetylglucosamine deacetylase inhibitors" RELATED [ChEBI] synonym: "UDP-3-O-(R-3-hydroxymyristoyl)-N-acetylglucosamine deacetylase inhibitor" RELATED [ChEBI] synonym: "UDP-3-O-(R-3-hydroxymyristoyl)-N-acetylglucosamine deacetylase inhibitors" RELATED [ChEBI] synonym: "UDP-3-O-[(3R)-3-hydroxymyristoyl]-N-acetyl-alpha-D-glucosamine amidohydrolase inhibitor" RELATED [ChEBI] synonym: "UDP-3-O-[(3R)-3-hydroxymyristoyl]-N-acetyl-alpha-D-glucosamine amidohydrolase inhibitors" RELATED [ChEBI] synonym: "UDP-3-O-[(3R)-3-hydroxymyristoyl]-N-acetylglucosamine amidohydrolase inhibitor" RELATED [ChEBI] synonym: "UDP-3-O-[(3R)-3-hydroxymyristoyl]-N-acetylglucosamine amidohydrolase inhibitors" RELATED [ChEBI] synonym: "UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase inhibitor" RELATED [ChEBI] synonym: "UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase inhibitors" RELATED [ChEBI] synonym: "UDP-3-O-acyl-GlcNAc deacetylase inhibitor" RELATED [ChEBI] synonym: "UDP-3-O-acyl-GlcNAc deacetylase inhibitors" RELATED [ChEBI] xref: Wikipedia:UDP-3-O-N-acetylglucosamine_deacetylase is_a: CHEBI:76807 ! EC 3.5.1.* (non-peptide linear amide C-N hydrolase) inhibitor [Term] id: CHEBI:134179 name: volatile organic compound namespace: chebi_ontology def: "Any organic compound having an initial boiling point less than or equal to 250 degreeC (482 degreeF) measured at a standard atmospheric pressure of 101.3 kPa." [] subset: 3_STAR synonym: "VOC" RELATED [ChEBI] synonym: "VOCs" RELATED [ChEBI] synonym: "volatile organic compounds" RELATED [ChEBI] xref: colombos:VOC xref: colombos:VOC\:-1+1 xref: Wikipedia:Volatile_organic_compound is_a: CHEBI:72695 ! organic molecule property_value: MCO:0000190 "volatile organic compounds" xsd:string [Term] id: CHEBI:134249 name: alkanesulfonate oxoanion namespace: chebi_ontology alt_id: CHEBI:22318 def: "An alkanesulfonate in which the carbon at position 1 is attached to R, which can represent hydrogens, a carbon chain, or other groups." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "93.972" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "94.091" RELATED MASS [ChEBI] synonym: "alkanesulfonate oxoanions" RELATED [ChEBI] synonym: "alkanesulfonates" RELATED [ChEBI] synonym: "an alkanesulfonate" RELATED [UniProt] synonym: "C(S([O-])(=O)=O)*" RELATED SMILES [ChEBI] synonym: "CH2O3SR" RELATED FORMULA [ChEBI] xref: MetaCyc:Alkanesulfonates is_a: CHEBI:33554 ! organosulfonate oxoanion [Term] id: CHEBI:134363 name: tertiary amine oxide namespace: chebi_ontology def: "An N-oxide where there are three organic groups bonded to the nitrogen atom." [] subset: 3_STAR synonym: "*[N+](*)([O-])*" RELATED SMILES [ChEBI] synonym: "0" RELATED CHARGE [ChEBI] synonym: "29.998" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "30.006" RELATED MASS [ChEBI] synonym: "NOR3" RELATED FORMULA [ChEBI] synonym: "tertiary amine oxides" RELATED [ChEBI] xref: Patent:EP0545208 xref: Patent:EP0757983 xref: Patent:EP0866058 xref: Patent:EP1068179 xref: Patent:US4206204 xref: Patent:WO9950236 is_a: CHEBI:35580 ! N-oxide relationship: has_functional_parent CHEBI:50996 ! tertiary amino compound [Term] id: CHEBI:134416 name: 3-oxo fatty acid namespace: chebi_ontology def: "Any oxo fatty acid in which an oxo substituent is located at position 3." [] subset: 3_STAR synonym: "3-keto fatty acid" RELATED [ChEBI] synonym: "3-keto fatty acids" RELATED [ChEBI] synonym: "3-oxo fatty acids" RELATED [ChEBI] is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid is_a: CHEBI:59644 ! oxo fatty acid relationship: is_conjugate_acid_of CHEBI:133292 ! 3-oxo fatty acid anion [Term] id: CHEBI:134438 name: titanium oxides namespace: chebi_ontology def: "A class containing any titanium molecular entity that is an oxide of titanium." [] subset: 3_STAR synonym: "titanium oxide" RELATED [ChEBI] is_a: CHEBI:37217 ! titanium molecular entity [Term] id: CHEBI:134441 name: titanium oxide nanoparticle namespace: chebi_ontology def: "A nanoparticle composed of any titanium oxide." [] subset: 3_STAR is_a: CHEBI:134438 ! titanium oxides is_a: CHEBI:52855 ! inorganic nanoparticle [Term] id: CHEBI:13643 name: glycol namespace: chebi_ontology def: "A diol in which the two hydroxy groups are on different carbon atoms, usually but not necessarily adjacent." [] subset: 3_STAR synonym: "a glycol" RELATED [UniProt] synonym: "glycols" EXACT IUPAC_NAME [IUPAC] synonym: "Glykol" RELATED [ChEBI] is_a: CHEBI:23824 ! diol [Term] id: CHEBI:136622 name: aci-nitro compound namespace: chebi_ontology def: "Organonitrogen compounds that have the general structure R(1)(R(2))C=N(O)OH (R(1),R(2) = H, organyl). They are tautomers of C-nitro compounds." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "59.001" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "59.024" RELATED MASS [ChEBI] synonym: "aci-nitro compounds" RELATED [ChEBI] synonym: "C(*)(=[N+](O)[O-])*" RELATED SMILES [ChEBI] synonym: "CHNO2R2" RELATED FORMULA [ChEBI] synonym: "oxime N-oxide" RELATED [ChEBI] synonym: "oxime N-oxides" RELATED [ChEBI] is_a: CHEBI:35352 ! organonitrogen compound relationship: has_functional_parent CHEBI:25750 ! oxime relationship: is_tautomer_of CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:136849 name: 3-oxo-Delta(4)-steroid group namespace: chebi_ontology def: "An organic group derived from any 3-oxo-Delta(4)-steroid." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "94.042" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "94.111" RELATED MASS [ChEBI] synonym: "a 3-oxo-Delta4-steroid group" RELATED [UniProt] synonym: "C1=C(C*)*C(CC1=O)*" RELATED SMILES [ChEBI] synonym: "C6H6O" RELATED FORMULA [ChEBI] is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:136859 name: pro-agent namespace: chebi_ontology def: "A compound that, on administration, undergoes conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the active agent for which it is a pro-agent." [] subset: 3_STAR synonym: "pro-agents" RELATED [ChEBI] synonym: "proagent" RELATED [ChEBI] synonym: "proagents" RELATED [ChEBI] xref: PMID:26449612 "Europe PMC" is_a: CHEBI:33232 ! application [Term] id: CHEBI:136889 name: 5beta steroid namespace: chebi_ontology subset: 1_STAR synonym: "5beta steroids" RELATED [ChEBI] synonym: "5beta-steroid" RELATED [ChEBI] synonym: "5beta-steroids" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid [Term] id: CHEBI:13705 name: acetoacetate namespace: chebi_ontology def: "A 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "101.024" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "101.08070" RELATED MASS [ChEBI] synonym: "3-oxobutanoate" EXACT IUPAC_NAME [IUPAC] synonym: "Acetoacetate" EXACT [KEGG_COMPOUND] synonym: "acetoacetate" EXACT [UniProt] synonym: "Acetoacetate ion(1-)" RELATED [ChemIDplus] synonym: "Butanoic acid, 3-oxo-, ion(1-)" RELATED [ChemIDplus] synonym: "C4H5O3" RELATED FORMULA [ChEBI] synonym: "CC(=O)CC([O-])=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI] synonym: "WDJHALXBUFZDSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:4128534 "Beilstein" xref: CAS:141-81-1 "ChemIDplus" xref: KEGG:C00164 xref: MetaCyc:3-KETOBUTYRATE xref: Reaxys:4128534 "Reaxys" xref: UM-BBD_compID:c0069 "UM-BBD" is_a: CHEBI:133292 ! 3-oxo fatty acid anion relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:15344 ! acetoacetic acid [Term] id: CHEBI:137081 name: CORM 3 namespace: chebi_ontology def: "Water-soluble carbon monoxide-releasing molecule." [] subset: 2_STAR synonym: "0" RELATED CHARGE [SUBMITTER] synonym: "292.591" RELATED MASS [SUBMITTER] synonym: "292.866" RELATED MONOISOTOPIC_MASS [SUBMITTER] synonym: "[Ru+2]1([Cl-])([O-]C(=O)C[N]1)([C]=O)([C]=O)[C]=O" RELATED SMILES [ChEBI] synonym: "C5H2ClNO5Ru" RELATED FORMULA [SUBMITTER] synonym: "Carbon monoxide releasing molecule 3" RELATED [SUBMITTER] synonym: "InChI=1S/C2H3NO2.3CO.ClH.Ru/c3-1-2(4)5;3*1-2;;/h1H2,(H,4,5);;;;1H;/q;;;;;+2/p-2" RELATED InChI [ChEBI] synonym: "Tricarbonylchloro(glycinato)ruthenium" RELATED [SUBMITTER] synonym: "UQJJDVOKPPHMJI-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] xref: CAS:475473-26-8 "SUBMITTER" xref: colombos:CORM-3 xref: PDBeChem:318487530 "SUBMITTER" is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:137980 name: metalloid atom namespace: chebi_ontology def: "An atom of an element that exhibits properties that are between those of metals and nonmetals, or that has a mixture of them. The term generally includes boron, silicon, germanium, arsenic, antimony, and tellurium, while carbon, aluminium, selenium, polonium, and astatine are less commonly included." [] subset: 3_STAR synonym: "metalloid" RELATED [ChEBI] synonym: "metalloids" RELATED [ChEBI] xref: Wikipedia:Metalloid is_a: CHEBI:33250 ! atom [Term] id: CHEBI:137982 name: tertiary amine(1+) namespace: chebi_ontology def: "A compound formally derived from ammonium by replacing three hydrogen atoms by hydrocarbyl groups." [] subset: 2_STAR synonym: "+1" RELATED CHARGE [SUBMITTER] synonym: "15.011" RELATED MONOISOTOPIC_MASS [SUBMITTER] synonym: "15.015" RELATED MASS [SUBMITTER] synonym: "[NH+](*)(*)*" RELATED SMILES [ChEBI] synonym: "a tertiary amine" RELATED [UniProt] synonym: "HNR3" RELATED FORMULA [SUBMITTER] is_a: CHEBI:50860 ! organic molecular entity relationship: is_conjugate_acid_of CHEBI:32876 ! tertiary amine [Term] id: CHEBI:138015 name: endocrine disruptor namespace: chebi_ontology def: "Any compound that can disrupt the functions of the endocrine (hormone) system" [] subset: 3_STAR synonym: "endocrine disrupting chemical" RELATED [ChEBI] synonym: "endocrine disrupting chemicals" RELATED [ChEBI] synonym: "endocrine disrupting compound" RELATED [ChEBI] synonym: "endocrine disrupting compounds" RELATED [ChEBI] synonym: "endocrine disruptors" RELATED [ChEBI] synonym: "endocrine-disrupting chemical" RELATED [ChEBI] synonym: "endocrine-disrupting chemicals" RELATED [ChEBI] synonym: "hormonally active agent" RELATED [ChEBI] synonym: "hormonally active agents" RELATED [ChEBI] xref: PMID:27929035 "Europe PMC" xref: PMID:28356401 "Europe PMC" xref: PMID:28526231 "Europe PMC" xref: Wikipedia:Endocrine_disruptor is_a: CHEBI:51061 ! hormone receptor modulator [Term] id: CHEBI:13941 name: carbamate namespace: chebi_ontology subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "60.009" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "60.03212" RELATED MASS [ChEBI] synonym: "Carbamat" RELATED [ChEBI] synonym: "carbamate" EXACT [UniProt] synonym: "carbamate" EXACT IUPAC_NAME [IUPAC] synonym: "carbamate ion" RELATED [ChemIDplus] synonym: "carbamic acid, ion(1-)" RELATED [ChemIDplus] synonym: "CH2NO2" RELATED FORMULA [ChEBI] synonym: "InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1" RELATED InChI [ChEBI] synonym: "Karbamat" RELATED [ChEBI] synonym: "KXDHJXZQYSOELW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "NC([O-])=O" RELATED SMILES [ChEBI] xref: Beilstein:3903503 "Beilstein" xref: CAS:302-11-4 "ChemIDplus" xref: Gmelin:239604 "Gmelin" is_a: CHEBI:37022 ! amino-acid anion relationship: is_conjugate_base_of CHEBI:28616 ! carbamic acid [Term] id: CHEBI:14314 name: D-glucose 6-phosphate namespace: chebi_ontology def: "A D-glucose monophosphate in which the phosphate group is attached to position 6." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "260.13578" RELATED MASS [ChEBI] synonym: "6-O-phosphono-D-glucose" RELATED [IUPAC] synonym: "C6H13O9P" RELATED FORMULA [ChEBI] synonym: "D-glucose 6-(dihydrogen phosphate)" RELATED [IUPAC] is_a: CHEBI:17348 ! D-aldohexose 6-phosphate is_a: CHEBI:21006 ! D-glucose monophosphate relationship: has_role CHEBI:78675 ! fundamental metabolite [Term] id: CHEBI:14336 name: glycerol 1-phosphate namespace: chebi_ontology def: "A glycerol monophosphate having the phosphate group located at position 1." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,2,3-propanetriol, 1-(dihydrogen phosphate)" RELATED [ChemIDplus] synonym: "1-glycerophosphate" RELATED [ChemIDplus] synonym: "1-glycerophosphoric acid" RELATED [ChemIDplus] synonym: "1-phosphoglycerol" RELATED [ChEBI] synonym: "172.014" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "172.07370" RELATED MASS [ChEBI] synonym: "2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "2,3-dihydroxypropyl dihydrogen phosphate" RELATED [ChEBI] synonym: "2,3-hydroxy-1-propyl dihydrogen phosphate" RELATED [ChemIDplus] synonym: "3-glycerophosphate" RELATED [ChemIDplus] synonym: "alpha-glycerophosphoric acid" RELATED [ChemIDplus] synonym: "alpha-phosphoglycerol" RELATED [ChemIDplus] synonym: "AWUCVROLDVIAJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "C3H9O6P" RELATED FORMULA [ChEBI] synonym: "D,L-alpha-glycerol-phosphate" RELATED [MetaCyc] synonym: "DL-glycerol 1-phosphate" RELATED [MetaCyc] synonym: "DL-Glycerol 3-phosphate" RELATED [HMDB] synonym: "DL-Glycerol 3-phosphate" RELATED [KEGG_COMPOUND] synonym: "DL-Glyceryl 1-phosphate" RELATED [KEGG_COMPOUND] synonym: "glycerol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "Glycerol 1-phosphate" EXACT [KEGG_COMPOUND] synonym: "glycerol alpha-phosphate" RELATED [ChemIDplus] synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)" RELATED InChI [ChEBI] synonym: "OCC(O)COP(O)(O)=O" RELATED SMILES [ChEBI] synonym: "PG" RELATED [ChEBI] synonym: "rac-Glycerol 1-phosphate" RELATED [KEGG_COMPOUND] xref: CAS:57-03-4 "KEGG COMPOUND" xref: HMDB:HMDB00126 xref: KEGG:C03189 xref: MetaCyc:Glycerol-1-phosphate xref: PMID:1694860 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:6083437 "Europe PMC" xref: Reaxys:1723974 "Reaxys" xref: Wikipedia:Glycerol_1-phosphate is_a: CHEBI:16890 ! glycerol monophosphate relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:231935 ! glycerol 1-phosphate(2-) [Term] id: CHEBI:15138 name: sulfide(2-) namespace: chebi_ontology def: "A divalent inorganic anion obtained by removal of both protons from hydrogen sulfide." [] subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "31.972" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "32.06600" RELATED MASS [ChEBI] synonym: "[S--]" RELATED SMILES [ChEBI] synonym: "InChI=1S/S/q-2" RELATED InChI [ChEBI] synonym: "S" RELATED FORMULA [ChEBI] synonym: "S(2-)" RELATED [IUPAC] synonym: "sulfanediide" EXACT IUPAC_NAME [IUPAC] synonym: "Sulfide" RELATED [ChemIDplus] synonym: "sulfide" RELATED [UniProt] synonym: "sulfide(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "sulphide" RELATED [ChEBI] synonym: "UCKMPCXJQFINFW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:18496-25-8 "ChemIDplus" xref: UM-BBD_compID:c0569 "UM-BBD" is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_base_of CHEBI:29919 ! hydrosulfide [Term] id: CHEBI:15193 name: tartrate(2-) namespace: chebi_ontology subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "148.07096" RELATED MASS [ChEBI] synonym: "C4H4O6" RELATED FORMULA [ChEBI] synonym: "rel-(2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:5740673 "Beilstein" is_a: CHEBI:30929 ! 2,3-dihydroxybutanedioate relationship: is_conjugate_base_of CHEBI:35397 ! tartrate(1-) [Term] id: CHEBI:15339 name: acceptor namespace: chebi_ontology alt_id: CHEBI:13699 alt_id: CHEBI:2377 def: "A molecular entity that can accept an electron, a pair of electrons, an atom or a group from another molecular entity." [] subset: 3_STAR synonym: "A" RELATED [KEGG_COMPOUND] synonym: "accepteur" RELATED [ChEBI] synonym: "Acceptor" EXACT [KEGG_COMPOUND] synonym: "acceptor" EXACT [UniProt] synonym: "Akzeptor" RELATED [ChEBI] synonym: "Hydrogen-acceptor" RELATED [KEGG_COMPOUND] synonym: "Oxidized donor" RELATED [KEGG_COMPOUND] xref: KEGG:C00028 xref: KEGG:C16722 is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:15344 name: acetoacetic acid namespace: chebi_ontology alt_id: CHEBI:22172 alt_id: CHEBI:2391 alt_id: CHEBI:40507 def: "A 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "102.032" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "102.08864" RELATED MASS [ChEBI] synonym: "3-ketobutanoic acid" RELATED [ChEBI] synonym: "3-Ketobutyric acid" RELATED [HMDB] synonym: "3-Oxobutanoic acid" RELATED [KEGG_COMPOUND] synonym: "3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-Oxobutyric acid" RELATED [ChemIDplus] synonym: "Acetoacetic acid" EXACT [KEGG_COMPOUND] synonym: "beta-Ketobutyric acid" RELATED [KEGG_COMPOUND] synonym: "C4H6O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "CC(=O)CC(O)=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)" RELATED InChI [ChEBI] synonym: "WDJHALXBUFZDSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1747690 "Beilstein" xref: CAS:541-50-4 "KEGG COMPOUND" xref: DrugBank:DB01762 xref: HMDB:HMDB00060 xref: KEGG:C00164 xref: KNApSAcK:C00007458 xref: LIPID_MAPS_instance:LMFA01060003 "LIPID MAPS" xref: MetaCyc:3-KETOBUTYRATE xref: PMID:17190852 "Europe PMC" xref: PMID:20444635 "Europe PMC" xref: PMID:21806064 "Europe PMC" xref: PMID:22382897 "Europe PMC" xref: PMID:3884391 "Europe PMC" xref: Reaxys:1747690 "Reaxys" xref: UM-BBD_compID:c0069 "ChEBI" xref: Wikipedia:Acetoacetic_acid is_a: CHEBI:134416 ! 3-oxo fatty acid is_a: CHEBI:73693 ! ketone body relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:13705 ! acetoacetate relationship: is_tautomer_of CHEBI:131367 ! 3-hydroxy-3-butenoic acid [Term] id: CHEBI:15346 name: coenzyme A namespace: chebi_ontology alt_id: CHEBI:13294 alt_id: CHEBI:13295 alt_id: CHEBI:13298 alt_id: CHEBI:23355 alt_id: CHEBI:3771 alt_id: CHEBI:41597 alt_id: CHEBI:41631 alt_id: CHEBI:741566 def: "A thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC] synonym: "3'-phosphoadenosine-(5')diphospho(4')pantatheine" RELATED [ChEBI] synonym: "767.115" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "767.53540" RELATED MASS [ChEBI] synonym: "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate" RELATED [ChEBI] synonym: "C21H36N7O16P3S" RELATED FORMULA [KEGG_COMPOUND] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS" RELATED SMILES [ChEBI] synonym: "CoA" RELATED [KEGG_COMPOUND] synonym: "CoA-SH" RELATED [KEGG_COMPOUND] synonym: "CoASH" RELATED [ChEBI] synonym: "Coenzym A" RELATED [ChEBI] synonym: "COENZYME A" EXACT [PDBeChem] synonym: "Coenzyme A" EXACT [KEGG_COMPOUND] synonym: "HSCoA" RELATED [ChEBI] synonym: "InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1" RELATED InChI [ChEBI] synonym: "Koenzym A" RELATED [ChEBI] synonym: "RGJOEKWQDUBAIZ-IBOSZNHHSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:77809 "Beilstein" xref: CAS:85-61-0 "KEGG COMPOUND" xref: DrugBank:DB01992 xref: KEGG:C00010 xref: KNApSAcK:C00007258 xref: PDBeChem:COA xref: PDBeChem:COZ xref: PMID:11923312 "Europe PMC" xref: PMID:13025483 "Europe PMC" xref: PMID:15014152 "Europe PMC" xref: PMID:15893380 "Europe PMC" xref: PMID:18407920 "Europe PMC" xref: PMID:19666462 "Europe PMC" xref: PMID:20351285 "Europe PMC" xref: PMID:2981478 "Europe PMC" xref: PMID:7310833 "ChEMBL" xref: Wikipedia:Coenzyme_A is_a: CHEBI:37240 ! adenosine 3',5'-bisphosphate relationship: has_functional_parent CHEBI:16761 ! ADP relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:57287 ! coenzyme A(4-) [Term] id: CHEBI:15351 name: acetyl-CoA namespace: chebi_ontology alt_id: CHEBI:13712 alt_id: CHEBI:22192 alt_id: CHEBI:2408 alt_id: CHEBI:40470 def: "An acyl-CoA having acetyl as its S-acetyl component." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "809.126" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "809.57208" RELATED MASS [ChEBI] synonym: "AcCoA" RELATED [ChEBI] synonym: "Acetyl coenzyme A" RELATED [KEGG_COMPOUND] synonym: "Acetyl-CoA" EXACT [KEGG_COMPOUND] synonym: "C23H38N7O17P3S" RELATED FORMULA [KEGG_COMPOUND] synonym: "CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI] synonym: "InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1" RELATED InChI [ChEBI] synonym: "S-acetyl-CoA" RELATED [ChEBI] synonym: "S-acetyl-coenzyme A" RELATED [ChEBI] synonym: "ZSLZBFCDCINBPY-ZSJPKINUSA-N" RELATED InChIKey [ChEBI] xref: CAS:72-89-9 "KEGG COMPOUND" xref: ECMDB:ECMDB01206 xref: HMDB:HMDB01206 xref: KEGG:C00024 xref: KNApSAcK:C00007259 xref: PDBeChem:ACO xref: PMID:12527305 "Europe PMC" xref: PMID:12739170 "Europe PMC" xref: PMID:15247244 "Europe PMC" xref: PMID:16101314 "Europe PMC" xref: PMID:16667687 "Europe PMC" xref: PMID:16708165 "Europe PMC" xref: PMID:17189273 "Europe PMC" xref: PMID:17242360 "Europe PMC" xref: PMID:17631502 "Europe PMC" xref: PMID:18613815 "Europe PMC" xref: PMID:19356710 "Europe PMC" xref: PMID:19596230 "Europe PMC" xref: PMID:19914586 "Europe PMC" xref: PMID:3950616 "Europe PMC" xref: Reaxys:78145 "Reaxys" xref: UM-BBD_compID:c0031 "ChEBI" xref: Wikipedia:Acetyl-CoA xref: YMDB:YMDB00312 is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:35224 ! effector relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:57288 ! acetyl-CoA(4-) [Term] id: CHEBI:15354 name: choline namespace: chebi_ontology alt_id: CHEBI:13985 alt_id: CHEBI:23212 alt_id: CHEBI:3665 alt_id: CHEBI:41524 def: "A choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function." [] subset: 3_STAR synonym: "+1" RELATED CHARGE [ChEBI] synonym: "104.108" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "104.17080" RELATED MASS [ChEBI] synonym: "2-hydroxy-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC] synonym: "Bilineurine" RELATED [KEGG_COMPOUND] synonym: "C5H14NO" RELATED FORMULA [ChEBI] synonym: "C[N+](C)(C)CCO" RELATED SMILES [ChEBI] synonym: "Choline" EXACT [KEGG_COMPOUND] synonym: "choline" EXACT [UniProt] synonym: "CHOLINE ION" RELATED [PDBeChem] synonym: "InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" RELATED InChI [ChEBI] synonym: "N,N,N-trimethylethanol-ammonium" RELATED [ChEBI] synonym: "N-trimethylethanolamine" RELATED [ChEBI] synonym: "OEYIOHPDSNJKLS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "trimethylethanolamine" RELATED [ChEBI] xref: Beilstein:1736748 "Beilstein" xref: CAS:62-49-7 "KEGG COMPOUND" xref: Drug_Central:3097 "DrugCentral" xref: DrugBank:DB00122 xref: ECMDB:ECMDB00097 xref: Gmelin:324597 "Gmelin" xref: HMDB:HMDB00097 xref: KEGG:C00114 xref: KEGG:D07690 xref: KNApSAcK:C00007298 xref: MetaCyc:CHOLINE xref: PDBeChem:CHT xref: PMID:10930630 "Europe PMC" xref: PMID:12826235 "Europe PMC" xref: PMID:12946691 "Europe PMC" xref: PMID:14972364 "Europe PMC" xref: PMID:16210714 "Europe PMC" xref: PMID:17087106 "Europe PMC" xref: PMID:17283071 "Europe PMC" xref: PMID:17344490 "Europe PMC" xref: PMID:18204095 "Europe PMC" xref: PMID:18230680 "Europe PMC" xref: PMID:18786517 "Europe PMC" xref: PMID:18786520 "Europe PMC" xref: PMID:19246089 "Europe PMC" xref: PMID:20038853 "Europe PMC" xref: PMID:20446114 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:22961562 "Europe PMC" xref: PMID:23095202 "Europe PMC" xref: PMID:23616508 "Europe PMC" xref: PMID:23637565 "Europe PMC" xref: PMID:23733158 "Europe PMC" xref: PMID:6420466 "Europe PMC" xref: PMID:7590654 "Europe PMC" xref: PMID:9517478 "Europe PMC" xref: Reaxys:1736748 "Reaxys" xref: Wikipedia:Choline xref: YMDB:YMDB00227 is_a: CHEBI:23217 ! cholines relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:33284 ! nutrient relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite [Term] id: CHEBI:15356 name: cysteine namespace: chebi_ontology alt_id: CHEBI:14061 alt_id: CHEBI:23508 alt_id: CHEBI:4050 def: "A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "121.020" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "121.15922" RELATED MASS [ChEBI] synonym: "2-amino-3-mercaptopropanoic acid" RELATED [JCBN] synonym: "2-Amino-3-mercaptopropionic acid" RELATED [KEGG_COMPOUND] synonym: "2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC] synonym: "C" RELATED [ChEBI] synonym: "C3H7NO2S" RELATED FORMULA [KEGG_COMPOUND] synonym: "cisteina" RELATED [ChEBI] synonym: "Cys" RELATED [ChEBI] synonym: "Cystein" RELATED [ChEBI] synonym: "Cysteine" EXACT [KEGG_COMPOUND] synonym: "cysteine" EXACT IUPAC_NAME [IUPAC] synonym: "cysteine" EXACT [ChEBI] synonym: "Hcys" RELATED [IUPAC] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)" RELATED InChI [ChEBI] synonym: "NC(CS)C(O)=O" RELATED SMILES [ChEBI] synonym: "XUJNEKJLAYXESH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Zystein" RELATED [ChEBI] xref: Beilstein:1721406 "Beilstein" xref: CAS:3374-22-9 "KEGG COMPOUND" xref: colombos:CYSTEINE xref: colombos:CYSTEINE\:+UNKNOWNg/L xref: Gmelin:2933 "Gmelin" xref: KEGG:C00736 xref: KNApSAcK:C00001351 xref: KNApSAcK:C00007323 xref: PMID:17439666 "Europe PMC" xref: PMID:25181601 "Europe PMC" xref: Reaxys:1721406 "Reaxys" xref: Wikipedia:Cysteine is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50326 ! sulfanylmethyl group relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32456 ! cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32458 ! cysteinium relationship: is_tautomer_of CHEBI:35237 ! cysteine zwitterion [Term] id: CHEBI:15361 name: pyruvate namespace: chebi_ontology alt_id: CHEBI:14987 alt_id: CHEBI:26462 def: "A 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "2-oxopropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "2-oxopropanoate" RELATED [ChEBI] synonym: "2-oxopropanoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "87.008" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "87.05412" RELATED MASS [ChEBI] synonym: "C3H3O3" RELATED FORMULA [ChEBI] synonym: "CC(=O)C([O-])=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1" RELATED InChI [ChEBI] synonym: "LCTONWCANYUPML-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "pyruvate" EXACT [UniProt] xref: Beilstein:3587721 "Beilstein" xref: CAS:57-60-3 "ChemIDplus" xref: colombos:PYRUVATE xref: Gmelin:2502 "Gmelin" xref: KEGG:C00022 "ChEBI" xref: PMID:17190852 "Europe PMC" xref: PMID:21603897 "Europe PMC" xref: PMID:21823181 "Europe PMC" xref: PMID:21854850 "Europe PMC" xref: PMID:22006570 "Europe PMC" xref: PMID:22016370 "Europe PMC" xref: PMID:22215378 "Europe PMC" xref: PMID:22311625 "Europe PMC" xref: PMID:22451307 "Europe PMC" xref: PMID:22458763 "Europe PMC" xref: Reaxys:3587721 "Reaxys" xref: UM-BBD_compID:c0159 "ChEBI" is_a: CHEBI:35179 ! 2-oxo monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:32816 ! pyruvic acid [Term] id: CHEBI:15366 name: acetic acid namespace: chebi_ontology alt_id: CHEBI:22169 alt_id: CHEBI:2387 alt_id: CHEBI:40486 def: "A simple monocarboxylic acid containing two carbons." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "60.021" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "60.05200" RELATED MASS [ChEBI] synonym: "ACETIC ACID" EXACT [PDBeChem] synonym: "Acetic acid" EXACT [KEGG_COMPOUND] synonym: "acetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "acide acetique" RELATED [ChemIDplus] synonym: "AcOH" RELATED [ChEBI] synonym: "C2H4O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "CC(O)=O" RELATED SMILES [ChEBI] synonym: "CH3-COOH" RELATED [IUPAC] synonym: "CH3CO2H" RELATED [ChEBI] synonym: "E 260" RELATED [ChEBI] synonym: "E-260" RELATED [ChEBI] synonym: "E260" RELATED [ChEBI] synonym: "Essigsaeure" RELATED [ChEBI] synonym: "Ethanoic acid" RELATED [KEGG_COMPOUND] synonym: "ethoic acid" RELATED [ChEBI] synonym: "Ethylic acid" RELATED [ChemIDplus] synonym: "HOAc" RELATED [ChEBI] synonym: "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)" RELATED InChI [ChEBI] synonym: "INS No. 260" RELATED [ChEBI] synonym: "MeCO2H" RELATED [ChEBI] synonym: "MeCOOH" RELATED [ChEBI] synonym: "Methanecarboxylic acid" RELATED [ChemIDplus] synonym: "QTBSBXVTEAMEQO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:506007 "Beilstein" xref: CAS:64-19-7 "KEGG COMPOUND" xref: Drug_Central:4211 "DrugCentral" xref: Gmelin:1380 "Gmelin" xref: HMDB:HMDB00042 xref: KEGG:C00033 xref: KEGG:D00010 xref: KNApSAcK:C00001176 xref: LIPID_MAPS_instance:LMFA01010002 "LIPID MAPS" xref: MetaCyc:ACET xref: PDBeChem:ACT xref: PDBeChem:ACY xref: PMID:12005138 "Europe PMC" xref: PMID:15107950 "Europe PMC" xref: PMID:16630552 "Europe PMC" xref: PMID:16774200 "Europe PMC" xref: PMID:17190852 "Europe PMC" xref: PMID:19416101 "Europe PMC" xref: PMID:19469536 "Europe PMC" xref: PMID:22153255 "Europe PMC" xref: PMID:22173419 "Europe PMC" xref: Reaxys:506007 "Reaxys" xref: Wikipedia:Acetic_acid is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_role CHEBI:48356 ! protic solvent relationship: has_role CHEBI:64049 ! food acidity regulator relationship: has_role CHEBI:65256 ! antimicrobial food preservative relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:30089 ! acetate relationship: MCO:0000858 MCO:0000864 ! sucrose 15% carbon source [Term] id: CHEBI:15379 name: dioxygen namespace: chebi_ontology alt_id: CHEBI:10745 alt_id: CHEBI:13416 alt_id: CHEBI:23833 alt_id: CHEBI:25366 alt_id: CHEBI:30491 alt_id: CHEBI:44742 alt_id: CHEBI:7860 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "31.990" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "31.99880" RELATED MASS [ChEBI] synonym: "[OO]" RELATED [MolBase] synonym: "dioxygen" EXACT IUPAC_NAME [IUPAC] synonym: "dioxygene" RELATED [ChEBI] synonym: "Disauerstoff" RELATED [ChEBI] synonym: "E 948" RELATED [ChEBI] synonym: "E-948" RELATED [ChEBI] synonym: "E948" RELATED [ChEBI] synonym: "InChI=1S/O2/c1-2" RELATED InChI [ChEBI] synonym: "molecular oxygen" RELATED [ChEBI] synonym: "MYMOFIZGZYHOMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "O2" RELATED [UniProt] synonym: "O2" RELATED [IUPAC] synonym: "O2" RELATED [KEGG_COMPOUND] synonym: "O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "O=O" RELATED SMILES [ChEBI] synonym: "Oxygen" RELATED [KEGG_COMPOUND] synonym: "OXYGEN MOLECULE" RELATED [PDBeChem] xref: CAS:7782-44-7 "KEGG COMPOUND" xref: colombos:OXYGEN xref: Gmelin:485 "Gmelin" xref: HMDB:HMDB01377 xref: KEGG:C00007 xref: KEGG:D00003 xref: MetaCyc:OXYGEN-MOLECULE xref: MolBase:750 xref: PDBeChem:OXY xref: PMID:10906528 "Europe PMC" xref: PMID:16977326 "Europe PMC" xref: PMID:18210929 "Europe PMC" xref: PMID:18638417 "Europe PMC" xref: PMID:19840863 "Europe PMC" xref: PMID:7710549 "Europe PMC" xref: PMID:9463773 "Europe PMC" xref: Wikipedia:Oxygen is_a: CHEBI:25362 ! elemental molecule is_a: CHEBI:33263 ! diatomic oxygen relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:33893 ! reagent relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:63248 ! oxidising agent relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:77974 ! food packaging gas relationship: is_conjugate_base_of CHEBI:29793 ! hydridodioxygen(1+) [Term] id: CHEBI:15414 name: S-adenosyl-L-methionine namespace: chebi_ontology alt_id: CHEBI:10786 alt_id: CHEBI:10833 alt_id: CHEBI:12742 alt_id: CHEBI:12757 alt_id: CHEBI:12760 alt_id: CHEBI:22036 alt_id: CHEBI:45607 alt_id: CHEBI:527887 alt_id: CHEBI:8946 def: "A sulfonium compound that is the S-adenosyl derivative of L-methionine. It is an intermediate in the metabolic pathway of methionine." [] subset: 3_STAR synonym: "(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt" RELATED [ChemIDplus] synonym: "+1" RELATED CHARGE [ChEBI] synonym: "399.145" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "399.44500" RELATED MASS [ChEBI] synonym: "[(3S)-3-amino-3-carboxypropyl](5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC] synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium" RELATED [IUPAC] synonym: "Acylcarnitine" RELATED [KEGG_COMPOUND] synonym: "AdoMet" RELATED [JCBN] synonym: "C15H23N6O5S" RELATED FORMULA [ChEBI] synonym: "C[S+](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" RELATED SMILES [ChEBI] synonym: "InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1" RELATED InChI [ChEBI] synonym: "MEFKEPWMEQBLKI-AIRLBKTGSA-O" RELATED InChIKey [ChEBI] synonym: "S-(5'-deoxyadenosin-5'-yl)-L-methionine" RELATED [JCBN] synonym: "S-Adenosyl-L-methionine" EXACT [KEGG_COMPOUND] synonym: "S-adenosyl-L-methionine" EXACT [ChEBI] synonym: "S-Adenosylmethionine" RELATED [KEGG_COMPOUND] synonym: "S-adenosylmethionine" RELATED [ChEBI] synonym: "SAM" RELATED [JCBN] synonym: "SAMe" RELATED [ChemIDplus] xref: Beilstein:3576439 "Beilstein" xref: CAS:29908-03-0 "KEGG COMPOUND" xref: COMe:MOL000172 xref: DrugBank:DB00118 xref: HMDB:HMDB01185 xref: KEGG:C00019 xref: KNApSAcK:C00007347 xref: MetaCyc:S-ADENOSYLMETHIONINE xref: PMID:11017945 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: Reaxys:3919754 "Reaxys" xref: Wikipedia:S-Adenosyl_methionine is_a: CHEBI:26830 ! sulfonium compound relationship: has_role CHEBI:131604 ! Mycoplasma genitalium metabolite relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:67040 ! S-adenosyl-L-methioninate relationship: is_tautomer_of CHEBI:59789 ! S-adenosyl-L-methionine zwitterion [Term] id: CHEBI:15422 name: ATP namespace: chebi_ontology alt_id: CHEBI:10789 alt_id: CHEBI:10841 alt_id: CHEBI:13236 alt_id: CHEBI:22249 alt_id: CHEBI:2359 alt_id: CHEBI:40938 def: "An adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It is involved in the transportation of chemical energy during metabolic pathways." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "506.996" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "507.18100" RELATED MASS [ChEBI] synonym: "adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "Adenosine 5'-triphosphate" RELATED [KEGG_COMPOUND] synonym: "Adenosine triphosphate" RELATED [ChemIDplus] synonym: "ADENOSINE-5'-TRIPHOSPHATE" RELATED [PDBeChem] synonym: "ATP" EXACT [KEGG_COMPOUND] synonym: "C10H16N5O13P3" RELATED FORMULA [KEGG_COMPOUND] synonym: "H4atp" RELATED [IUPAC] synonym: "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI] synonym: "ZKHQWZAMYRWXGA-KQYNXXCUSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:73010 "Beilstein" xref: CAS:56-65-5 "KEGG COMPOUND" xref: Drug_Central:91 "DrugCentral" xref: DrugBank:DB00171 xref: Gmelin:34857 "Gmelin" xref: HMDB:HMDB00538 xref: KEGG:C00002 xref: KEGG:D08646 xref: KNApSAcK:C00001491 xref: Patent:US3079379 xref: PDBeChem:ATP xref: Reaxys:73010 "Reaxys" xref: Wikipedia:Adenosine_triphosphate is_a: CHEBI:37045 ! purine ribonucleoside 5'-triphosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:57299 ! ATP(3-) [Term] id: CHEBI:15428 name: glycine namespace: chebi_ontology alt_id: CHEBI:10792 alt_id: CHEBI:14344 alt_id: CHEBI:24368 alt_id: CHEBI:42964 alt_id: CHEBI:5460 def: "The simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "75.032" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "75.06664" RELATED MASS [ChEBI] synonym: "Aminoacetic acid" RELATED [KEGG_COMPOUND] synonym: "aminoacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Aminoessigsaeure" RELATED [ChEBI] synonym: "aminoethanoic acid" RELATED [ChEBI] synonym: "aminoethanoic acid" RELATED [JCBN] synonym: "C2H5NO2" RELATED FORMULA [KEGG_COMPOUND] synonym: "DHMQDGOQFOQNFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "G" RELATED [ChEBI] synonym: "Gly" RELATED [KEGG_COMPOUND] synonym: "Glycin" RELATED [ChemIDplus] synonym: "GLYCINE" EXACT [PDBeChem] synonym: "Glycine" EXACT [KEGG_COMPOUND] synonym: "glycine" EXACT IUPAC_NAME [IUPAC] synonym: "Glycocoll" RELATED [ChemIDplus] synonym: "Glykokoll" RELATED [ChEBI] synonym: "Glyzin" RELATED [ChEBI] synonym: "H2N-CH2-COOH" RELATED [IUPAC] synonym: "Hgly" RELATED [IUPAC] synonym: "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" RELATED InChI [ChEBI] synonym: "Leimzucker" RELATED [ChemIDplus] synonym: "NCC(O)=O" RELATED SMILES [ChEBI] xref: Beilstein:635782 "Beilstein" xref: CAS:56-40-6 "KEGG COMPOUND" xref: Drug_Central:1319 "DrugCentral" xref: DrugBank:DB00145 xref: ECMDB:ECMDB00123 xref: Gmelin:1808 "Gmelin" xref: HMDB:HMDB00123 xref: KEGG:C00037 xref: KEGG:D00011 xref: KNApSAcK:C00001361 xref: MetaCyc:GLY xref: PDBeChem:GLY xref: PMID:10930630 "Europe PMC" xref: PMID:11019925 "Europe PMC" xref: PMID:11174716 "Europe PMC" xref: PMID:11542461 "Europe PMC" xref: PMID:11806864 "Europe PMC" xref: PMID:12631515 "Europe PMC" xref: PMID:12754315 "Europe PMC" xref: PMID:12770151 "Europe PMC" xref: PMID:12921899 "Europe PMC" xref: PMID:15331688 "Europe PMC" xref: PMID:15388434 "Europe PMC" xref: PMID:15710237 "Europe PMC" xref: PMID:16105183 "Europe PMC" xref: PMID:16151895 "Europe PMC" xref: PMID:16214212 "Europe PMC" xref: PMID:16417482 "Europe PMC" xref: PMID:16444815 "Europe PMC" xref: PMID:16664855 "Europe PMC" xref: PMID:16901953 "Europe PMC" xref: PMID:16918424 "Europe PMC" xref: PMID:16986325 "Europe PMC" xref: PMID:16998855 "Europe PMC" xref: PMID:17154252 "Europe PMC" xref: PMID:17383967 "Europe PMC" xref: PMID:17582620 "Europe PMC" xref: PMID:17970719 "Europe PMC" xref: PMID:18079355 "Europe PMC" xref: PMID:18396796 "Europe PMC" xref: PMID:18440992 "Europe PMC" xref: PMID:18593588 "Europe PMC" xref: PMID:18816054 "Europe PMC" xref: PMID:18840508 "Europe PMC" xref: PMID:19028609 "Europe PMC" xref: PMID:19120667 "Europe PMC" xref: PMID:19449910 "Europe PMC" xref: PMID:19526731 "Europe PMC" xref: PMID:19544666 "Europe PMC" xref: PMID:19738917 "Europe PMC" xref: PMID:19916621 "Europe PMC" xref: PMID:19924257 "Europe PMC" xref: PMID:21751272 "Europe PMC" xref: PMID:22044190 "Europe PMC" xref: PMID:22079563 "Europe PMC" xref: PMID:22234938 "Europe PMC" xref: PMID:22264337 "Europe PMC" xref: PMID:22293292 "Europe PMC" xref: PMID:22401276 "Europe PMC" xref: PMID:22434786 "Europe PMC" xref: Reaxys:635782 "Reaxys" xref: Wikipedia:Glycine xref: YMDB:YMDB00016 is_a: CHEBI:26650 ! serine family amino acid relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:62868 ! hepatoprotective agent relationship: has_role CHEBI:64570 ! EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor relationship: has_role CHEBI:64571 ! NMDA receptor agonist relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32508 ! glycinate relationship: is_conjugate_base_of CHEBI:32507 ! glycinium relationship: is_tautomer_of CHEBI:57305 ! glycine zwitterion relationship: MCO:0000858 MCO:0000864 ! sucrose 15% carbon source relationship: MCO:0000858 MCO:0000865 ! sucrose 15% nitrogen source [Term] id: CHEBI:1549 name: 3-hydroxymonocarboxylic acid namespace: chebi_ontology subset: 2_STAR synonym: "0" RELATED CHARGE [KEGG_COMPOUND] synonym: "3-Hydroxymonocarboxylic acid" EXACT [KEGG_COMPOUND] synonym: "89.024" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "89.070" RELATED MASS [KEGG_COMPOUND] synonym: "C3H5O3R" RELATED FORMULA [KEGG_COMPOUND] synonym: "OC([*])CC(O)=O" RELATED SMILES [ChEBI] xref: KEGG:C03834 is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:15537 name: phenylacetyl-CoA namespace: chebi_ontology alt_id: CHEBI:14780 alt_id: CHEBI:25980 alt_id: CHEBI:8086 def: "An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylacetic acid." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC] synonym: "885.157" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "885.66804" RELATED MASS [ChEBI] synonym: "C29H42N7O17P3S" RELATED FORMULA [KEGG_COMPOUND] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1" RELATED SMILES [ChEBI] synonym: "Coenzyme A, S-(benzeneacetate)" RELATED [ChemIDplus] synonym: "InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1" RELATED InChI [ChEBI] synonym: "Phenylacetyl coenzyme A" RELATED [KEGG_COMPOUND] synonym: "Phenylacetyl-CoA" EXACT [KEGG_COMPOUND] synonym: "Phenylacetyl-coa" EXACT [ChemIDplus] synonym: "Phenylacetyl-coenzyme A" RELATED [ChemIDplus] synonym: "ZIGIFDRJFZYEEQ-CECATXLMSA-N" RELATED InChIKey [ChEBI] xref: CAS:7532-39-0 "ChemIDplus" xref: HMDB:HMDB06503 xref: KEGG:C00582 xref: KNApSAcK:C00007536 xref: PMID:11260461 "Europe PMC" xref: PMID:2009287 "Europe PMC" xref: PMID:2553650 "Europe PMC" xref: PMID:6142928 "Europe PMC" xref: PMID:666745 "Europe PMC" xref: PMID:6838224 "Europe PMC" xref: PMID:8352646 "Europe PMC" xref: PMID:9297469 "Europe PMC" xref: Reaxys:8399067 "Reaxys" is_a: CHEBI:17984 ! acyl-CoA relationship: has_functional_parent CHEBI:15351 ! acetyl-CoA relationship: has_functional_parent CHEBI:30745 ! phenylacetic acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:57390 ! phenylacetyl-CoA(4-) [Term] id: CHEBI:15570 name: D-alanine namespace: chebi_ontology alt_id: CHEBI:10840 alt_id: CHEBI:12899 alt_id: CHEBI:20893 alt_id: CHEBI:4087 alt_id: CHEBI:41756 alt_id: CHEBI:41798 alt_id: CHEBI:41848 alt_id: CHEBI:41877 def: "The D-enantiomer of alanine." [] subset: 3_STAR synonym: "(2R)-2-aminopropanoic acid" RELATED [IUPAC] synonym: "(R)-2-aminopropanoic acid" RELATED [ChEBI] synonym: "(R)-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "0" RELATED CHARGE [ChEBI] synonym: "89.048" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "89.09322" RELATED MASS [ChEBI] synonym: "C3H7NO2" RELATED FORMULA [KEGG_COMPOUND] synonym: "C[C@@H](N)C(O)=O" RELATED SMILES [ChEBI] synonym: "D-2-Aminopropionic acid" RELATED [KEGG_COMPOUND] synonym: "D-Ala" RELATED [KEGG_COMPOUND] synonym: "D-Alanin" RELATED [ChEBI] synonym: "D-Alanine" EXACT [KEGG_COMPOUND] synonym: "D-alanine" EXACT IUPAC_NAME [IUPAC] synonym: "D-alpha-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "D-alpha-aminopropionic acid" RELATED [ChEBI] synonym: "DAL" RELATED [PDBeChem] synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI] synonym: "QNAYBMKLOCPYGJ-UWTATZPHSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1720249 "Beilstein" xref: CAS:338-69-2 "KEGG COMPOUND" xref: DrugBank:DB01786 xref: ECMDB:ECMDB01310 xref: Gmelin:82157 "Gmelin" xref: HMDB:HMDB01310 xref: KEGG:C00133 xref: KNApSAcK:C00019654 xref: MetaCyc:D-ALANINE xref: PDBeChem:DAL xref: PMID:10977898 "Europe PMC" xref: PMID:1450921 "Europe PMC" xref: PMID:22005737 "Europe PMC" xref: PMID:22075031 "Europe PMC" xref: PMID:22123251 "Europe PMC" xref: PMID:22313760 "Europe PMC" xref: PMID:3275662 "Europe PMC" xref: Reaxys:1720249 "Reaxys" xref: YMDB:YMDB00993 is_a: CHEBI:16449 ! alanine is_a: CHEBI:16733 ! D-alpha-amino acid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:77881 ! EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor relationship: is_conjugate_acid_of CHEBI:32435 ! D-alaninate relationship: is_conjugate_base_of CHEBI:32436 ! D-alaninium relationship: is_enantiomer_of CHEBI:16977 ! L-alanine relationship: is_tautomer_of CHEBI:57416 ! D-alanine zwitterion [Term] id: CHEBI:15588 name: (R)-malate(2-) namespace: chebi_ontology alt_id: CHEBI:11002 alt_id: CHEBI:18685 def: "An optically active form of malate having (R)-configuration." [] subset: 3_STAR synonym: "(2R)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-malate" RELATED [UniProt] synonym: "-2" RELATED CHARGE [ChEBI] synonym: "132.006" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "132.07156" RELATED MASS [ChEBI] synonym: "BJEPYKJPYRNKOW-UWTATZPHSA-L" RELATED InChIKey [ChEBI] synonym: "C4H4O5" RELATED FORMULA [ChEBI] synonym: "D-malate" RELATED [ChEBI] synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1" RELATED InChI [ChEBI] synonym: "O[C@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI] xref: KEGG:C00497 "ChEBI" xref: MetaCyc:CPD-660 is_a: CHEBI:15595 ! malate(2-) relationship: is_conjugate_base_of CHEBI:30796 ! (R)-malic acid relationship: is_enantiomer_of CHEBI:15589 ! (S)-malate(2-) [Term] id: CHEBI:15589 name: (S)-malate(2-) namespace: chebi_ontology alt_id: CHEBI:11066 alt_id: CHEBI:13140 alt_id: CHEBI:18784 def: "An optically active form of malate having (S)-configuration." [] subset: 3_STAR synonym: "(2S)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-malate" RELATED [UniProt] synonym: "-2" RELATED CHARGE [ChEBI] synonym: "132.006" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "132.07156" RELATED MASS [ChEBI] synonym: "BJEPYKJPYRNKOW-REOHCLBHSA-L" RELATED InChIKey [ChEBI] synonym: "C4H4O5" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1" RELATED InChI [ChEBI] synonym: "L-malate" RELATED [ChEBI] synonym: "O[C@@H](CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI] xref: Beilstein:4133558 "Beilstein" xref: KEGG:C00149 "ChEBI" xref: MetaCyc:MAL xref: Reaxys:4133558 "Reaxys" is_a: CHEBI:15595 ! malate(2-) relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30797 ! (S)-malic acid relationship: is_enantiomer_of CHEBI:15588 ! (R)-malate(2-) [Term] id: CHEBI:15595 name: malate(2-) namespace: chebi_ontology alt_id: CHEBI:14556 alt_id: CHEBI:25114 def: "A C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid." [] subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "132.006" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "132.07156" RELATED MASS [ChEBI] synonym: "2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "BJEPYKJPYRNKOW-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] synonym: "C4H4O5" RELATED FORMULA [ChEBI] synonym: "hydroxybutanedioic acid, ion(2-)" RELATED [ChemIDplus] synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI] synonym: "mal" RELATED [IUPAC] synonym: "malate anion" RELATED [ChEBI] synonym: "malate dianion" RELATED [ChEBI] synonym: "OC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI] xref: Beilstein:3664410 "Beilstein" xref: CAS:149-61-1 "ChemIDplus" xref: Gmelin:327305 "Gmelin" xref: KEGG:C00711 "ChEBI" xref: PMID:17190852 "Europe PMC" xref: Reaxys:3664410 "Reaxys" is_a: CHEBI:25115 ! malate is_a: CHEBI:61336 ! C4-dicarboxylate relationship: has_functional_parent CHEBI:30031 ! succinate(2-) relationship: has_role CHEBI:78675 ! fundamental metabolite [Term] id: CHEBI:15671 name: L-tartaric acid namespace: chebi_ontology alt_id: CHEBI:18710 alt_id: CHEBI:358 alt_id: CHEBI:45866 subset: 3_STAR synonym: "(+)-(R,R)-tartaric acid" RELATED [ChemIDplus] synonym: "(+)-L-tartaric acid" RELATED [ChemIDplus] synonym: "(+)-Tartaric acid" RELATED [KEGG_COMPOUND] synonym: "(+)-tartaric acid" RELATED [IUPAC] synonym: "(+)-Weinsaeure" RELATED [ChEBI] synonym: "(2R,3R)-2,3-Dihydroxybernsteinsaeure" RELATED [ChemIDplus] synonym: "(2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(2R,3R)-2,3-dihydroxysuccinic acid" RELATED [ChEBI] synonym: "(2R,3R)-Tartaric acid" RELATED [KEGG_COMPOUND] synonym: "(2R,3R)-tartaric acid" RELATED [IUPAC] synonym: "(R,R)-(+)-tartaric acid" RELATED [NIST_Chemistry_WebBook] synonym: "(R,R)-Tartaric acid" RELATED [KEGG_COMPOUND] synonym: "0" RELATED CHARGE [ChEBI] synonym: "150.016" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "150.08684" RELATED MASS [ChEBI] synonym: "C4H6O6" RELATED FORMULA [KEGG_COMPOUND] synonym: "FEWJPZIEWOKRBE-JCYAYHJZSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1" RELATED InChI [ChEBI] synonym: "L(+)-TARTARIC ACID" RELATED [PDBeChem] synonym: "L-Tartaric acid" EXACT [KEGG_COMPOUND] synonym: "L-threaric acid" RELATED [IUPAC] synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI] synonym: "Rechtsweinsaeure" RELATED [ChEBI] synonym: "Weinsteinsaeure" RELATED [ChemIDplus] xref: Beilstein:1725147 "Beilstein" xref: Beilstein:4231301 "Beilstein" xref: CAS:526-83-0 "ChemIDplus" xref: CAS:87-69-4 "KEGG COMPOUND" xref: Drug_Central:2566 "DrugCentral" xref: Gmelin:82690 "Gmelin" xref: KEGG:C00898 xref: PDBeChem:TLA is_a: CHEBI:26849 ! tartaric acid relationship: is_conjugate_acid_of CHEBI:35398 ! L-tartrate(1-) relationship: is_enantiomer_of CHEBI:15672 ! D-tartaric acid [Term] id: CHEBI:15672 name: D-tartaric acid namespace: chebi_ontology alt_id: CHEBI:18806 alt_id: CHEBI:446 alt_id: CHEBI:45873 def: "The D-enantiomer of tartaric acid." [] subset: 3_STAR synonym: "(-)-(S,S)-tartaric acid" RELATED [ChemIDplus] synonym: "(-)-D-tartaric acid" RELATED [ChemIDplus] synonym: "(-)-Tartaric acid" RELATED [KEGG_COMPOUND] synonym: "(-)-tartaric acid" RELATED [IUPAC] synonym: "(-)-Weinsaeure" RELATED [ChEBI] synonym: "(2S,3S)-(-)-tartaric acid" RELATED [ChemIDplus] synonym: "(2S,3S)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(2S,3S)-Tartaric acid" RELATED [KEGG_COMPOUND] synonym: "(2S,3S)-tartaric acid" RELATED [IUPAC] synonym: "(S,S)-(-)-tartaric acid" RELATED [ChemIDplus] synonym: "(S,S)-Tartaric acid" RELATED [KEGG_COMPOUND] synonym: "0" RELATED CHARGE [ChEBI] synonym: "150.016" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "150.08684" RELATED MASS [ChEBI] synonym: "C4H6O6" RELATED FORMULA [KEGG_COMPOUND] synonym: "D(-)-TARTARIC ACID" RELATED [PDBeChem] synonym: "D-(-)-tartaric acid" RELATED [ChemIDplus] synonym: "D-Tartaric acid" EXACT [KEGG_COMPOUND] synonym: "D-threaric acid" RELATED [IUPAC] synonym: "FEWJPZIEWOKRBE-LWMBPPNESA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1" RELATED InChI [ChEBI] synonym: "Linksweinsaeure" RELATED [ChEBI] synonym: "O[C@@H]([C@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI] xref: Beilstein:1725145 "Beilstein" xref: Beilstein:4666810 "Beilstein" xref: CAS:147-71-7 "ChemIDplus" xref: DrugBank:DB01694 xref: Gmelin:50225 "Gmelin" xref: HMDB:HMDB29878 xref: KEGG:C02107 xref: MetaCyc:D-TARTRATE xref: PDBeChem:TAR xref: Reaxys:1725145 "Reaxys" is_a: CHEBI:26849 ! tartaric acid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:35399 ! D-tartrate(1-) relationship: is_enantiomer_of CHEBI:15671 ! L-tartaric acid [Term] id: CHEBI:15673 name: meso-tartaric acid namespace: chebi_ontology alt_id: CHEBI:10599 alt_id: CHEBI:25206 alt_id: CHEBI:45680 def: "A 2,3-dihydroxybutanedioic acid that has meso configuration." [] subset: 3_STAR synonym: "(2R,3S)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(2R,3S)-2,3-dihydroxysuccinic acid" RELATED [ChEBI] synonym: "(2R,3S)-rel-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus] synonym: "(2R,3S)-tartaric acid" RELATED [IUPAC] synonym: "(R*,S*)-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus] synonym: "0" RELATED CHARGE [ChEBI] synonym: "150.016" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "150.08684" RELATED MASS [ChEBI] synonym: "C4H6O6" RELATED FORMULA [KEGG_COMPOUND] synonym: "erythraric acid" RELATED [IUPAC] synonym: "FEWJPZIEWOKRBE-XIXRPRMCSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+" RELATED InChI [ChEBI] synonym: "internally compensated tartaric acid" RELATED [NIST_Chemistry_WebBook] synonym: "m-tartaric acid" RELATED [ChEBI] synonym: "meso-Tartaric acid" EXACT [KEGG_COMPOUND] synonym: "meso-tartaric acid" EXACT [IUPAC] synonym: "meso-tartaric acid" EXACT [UniProt] synonym: "mesotartaric acid" RELATED [ChemIDplus] synonym: "Mesoweinsaeure" RELATED [ChEBI] synonym: "O[C@@H]([C@@H](O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI] synonym: "S,R MESO-TARTARIC ACID" RELATED [PDBeChem] synonym: "unresolvable tartaric acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1725146 "Beilstein" xref: Beilstein:4666811 "Beilstein" xref: CAS:147-73-9 "KEGG COMPOUND" xref: Gmelin:3214 "Gmelin" xref: KEGG:C00552 xref: PDBeChem:SRT is_a: CHEBI:15674 ! 2,3-dihydroxybutanedioic acid relationship: is_conjugate_acid_of CHEBI:35400 ! meso-tartrate(1-) [Term] id: CHEBI:15674 name: 2,3-dihydroxybutanedioic acid namespace: chebi_ontology alt_id: CHEBI:9404 def: "A tetraric acid that is butanedioic acid substituted by hydroxy groups at positions 2 and 3." [] subset: 3_STAR synonym: "(+)-Tartaric acid" RELATED [KEGG_COMPOUND] synonym: "(2R,3R)-Tartaric acid" RELATED [KEGG_COMPOUND] synonym: "(R,R)-Tartrate" RELATED [KEGG_COMPOUND] synonym: "0" RELATED CHARGE [ChEBI] synonym: "150.016" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "150.08684" RELATED MASS [ChEBI] synonym: "2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2,3-dihydroxysuccinic acid" RELATED [ChEBI] synonym: "C4H6O6" RELATED FORMULA [ChEBI] synonym: "FEWJPZIEWOKRBE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)" RELATED InChI [ChEBI] synonym: "L-Tartaric acid" RELATED [KEGG_COMPOUND] synonym: "OC(C(O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI] synonym: "Tartaric acid" RELATED [KEGG_COMPOUND] xref: CAS:87-69-4 "KEGG COMPOUND" xref: Gmelin:27021 "Gmelin" xref: KEGG:C00898 xref: KEGG:D00103 xref: KNApSAcK:C00001206 xref: Reaxys:510169 "Reaxys" xref: Wikipedia:Tartaric_Acid is_a: CHEBI:26933 ! tetraric acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_acid_of CHEBI:48929 ! 3-carboxy-2,3-dihydroxypropanoate [Term] id: CHEBI:15676 name: allantoin namespace: chebi_ontology alt_id: CHEBI:13761 alt_id: CHEBI:22354 alt_id: CHEBI:2594 def: "An imidazolidine-2,4-dione that is 5-aminohydantoin in which a carbamoyl group is attached to the exocyclic nitrogen." [] subset: 3_STAR synonym: "(2,5-Dioxo-4-imidazolidinyl)urea" RELATED [ChemIDplus] synonym: "0" RELATED CHARGE [ChEBI] synonym: "158.044" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "158.11560" RELATED MASS [ChEBI] synonym: "2,5-Dioxo-4-imidazolidinyl-urea" RELATED [NIST_Chemistry_WebBook] synonym: "4-ureido-2,5-imidazolidinedione" RELATED [HMDB] synonym: "5-Ureido-2,4-imidazolidindione" RELATED [ChemIDplus] synonym: "5-Ureidohydantoin" RELATED [KEGG_COMPOUND] synonym: "Allantoin" EXACT [KEGG_COMPOUND] synonym: "allantoin" EXACT [UniProt] synonym: "C4H6N4O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "Glyoxyldiureide" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)" RELATED InChI [ChEBI] synonym: "N-(2,5-Dioxo-4-imidazolidinyl)urea" RELATED [HMDB] synonym: "N-(2,5-dioxoimidazolidin-4-yl)urea" EXACT IUPAC_NAME [IUPAC] synonym: "NC(=O)NC1NC(=O)NC1=O" RELATED SMILES [ChEBI] synonym: "POJWUDADGALRAB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:97-59-6 "KEGG COMPOUND" xref: Drug_Central:4268 "DrugCentral" xref: HMDB:HMDB00462 xref: KEGG:C01551 xref: KEGG:D00121 xref: KNApSAcK:C00007468 xref: LINCS:LSM-5190 xref: MetaCyc:ALLANTOIN xref: Patent:US2158098 xref: PMID:11157020 "Europe PMC" xref: PMID:14619112 "Europe PMC" xref: PMID:17190852 "Europe PMC" xref: Reaxys:83514 "Reaxys" xref: Wikipedia:Allantoin is_a: CHEBI:24628 ! imidazolidine-2,4-dione is_a: CHEBI:47857 ! ureas relationship: has_functional_parent CHEBI:27612 ! hydantoin relationship: has_role CHEBI:73336 ! vulnerary relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_tautomer_of CHEBI:74345 ! 1-(5-hydroxy-2-oxo-2,3-dihydroimidazol-4-yl)urea [Term] id: CHEBI:15693 name: aldose namespace: chebi_ontology alt_id: CHEBI:13755 alt_id: CHEBI:22305 alt_id: CHEBI:2561 def: "Aldehydic parent sugars (polyhydroxy aldehydes H[CH(OH)]nC(=O)H, n >= 2) and their intramolecular hemiacetals." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "90.07790" RELATED MASS [ChEBI] synonym: "Aldose" EXACT [KEGG_COMPOUND] synonym: "aldoses" RELATED [ChEBI] synonym: "an aldose" RELATED [UniProt] synonym: "C2H4O2(CH2O)n" RELATED FORMULA [ChEBI] xref: KEGG:C01370 xref: Wikipedia:Aldose is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:15705 name: L-alpha-amino acid namespace: chebi_ontology alt_id: CHEBI:13072 alt_id: CHEBI:13243 alt_id: CHEBI:13797 alt_id: CHEBI:21224 alt_id: CHEBI:6175 def: "Any alpha-amino acid having L-configuration at the alpha-carbon." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "74.024" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "74.05870" RELATED MASS [ChEBI] synonym: "C2H4NO2R" RELATED FORMULA [ChEBI] synonym: "L-2-Amino acid" RELATED [KEGG_COMPOUND] synonym: "L-alpha-amino acid" EXACT [IUPAC] synonym: "L-alpha-amino acids" EXACT IUPAC_NAME [IUPAC] synonym: "L-alpha-amino acids" RELATED [ChEBI] synonym: "L-Amino acid" RELATED [KEGG_COMPOUND] synonym: "N[C@@H]([*])C(O)=O" RELATED SMILES [ChEBI] xref: KEGG:C00151 is_a: CHEBI:33704 ! alpha-amino acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:59814 ! L-alpha-amino acid anion relationship: is_tautomer_of CHEBI:59869 ! L-alpha-amino acid zwitterion [Term] id: CHEBI:15713 name: UTP namespace: chebi_ontology alt_id: CHEBI:13510 alt_id: CHEBI:27233 alt_id: CHEBI:9850 def: "A pyrimidine ribonucleoside 5'-triphosphate having uracil as the nucleobase." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "483.969" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "484.14116" RELATED MASS [ChEBI] synonym: "5'-UTP" RELATED [ChemIDplus] synonym: "C9H15N2O15P3" RELATED FORMULA [KEGG_COMPOUND] synonym: "H4utp" RELATED [ChEBI] synonym: "InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI] synonym: "O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI] synonym: "PGAVKCOVUIYSFO-XVFCMESISA-N" RELATED InChIKey [ChEBI] synonym: "uridine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "Uridine 5'-triphosphate" RELATED [KEGG_COMPOUND] synonym: "uridine 5'-triphosphoric acid" RELATED [ChemIDplus] synonym: "Uridine triphosphate" RELATED [KEGG_COMPOUND] synonym: "UTP" EXACT [KEGG_COMPOUND] xref: Beilstein:71520 "Beilstein" xref: CAS:63-39-8 "KEGG COMPOUND" xref: Drug_Central:3639 "DrugCentral" xref: DrugBank:DB04005 xref: Gmelin:307896 "Gmelin" xref: KEGG:C00075 xref: PDBeChem:UTP is_a: CHEBI:27232 ! uridine 5'-phosphate is_a: CHEBI:37044 ! pyrimidine ribonucleoside 5'-triphosphate relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:46398 ! UTP(4-) relationship: is_conjugate_acid_of CHEBI:57481 ! UTP(3-) [Term] id: CHEBI:15724 name: trimethylamine N-oxide namespace: chebi_ontology alt_id: CHEBI:15262 alt_id: CHEBI:15263 alt_id: CHEBI:27126 alt_id: CHEBI:9733 def: "A tertiary amine oxide resulting from the oxidation of the amino group of trimethylamine." [] subset: 3_STAR synonym: "(CH3)3NO" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "75.068" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "75.110" RELATED MASS [ChEBI] synonym: "C3H9NO" RELATED FORMULA [ChEBI] synonym: "C[N+](C)([O-])C" RELATED SMILES [ChEBI] synonym: "InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3" RELATED InChI [ChEBI] synonym: "Me3N(+)O(-)" RELATED [ChEBI] synonym: "Me3N(O)" RELATED [ChEBI] synonym: "N(CH3)3O" RELATED [ChEBI] synonym: "N,N-dimethylmethanamine oxide" EXACT IUPAC_NAME [IUPAC] synonym: "TMAO" RELATED [NIST_Chemistry_WebBook] synonym: "Trimethylamine N-oxide" EXACT [KEGG_COMPOUND] synonym: "trimethylamine N-oxide" EXACT [UniProt] synonym: "trimethylamine oxide" RELATED [NIST_Chemistry_WebBook] synonym: "Trimethylaminoxid" RELATED [ChEBI] synonym: "trimethyloxamine" RELATED [ChemIDplus] synonym: "UYPYRKYUKCHHIB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1734787 "Beilstein" xref: CAS:1184-78-7 "ChemIDplus" xref: Gmelin:1839 "Gmelin" xref: HMDB:HMDB00925 xref: KEGG:C01104 xref: MetaCyc:TRIMENTHLAMINE-N-O xref: PDBeChem:TMO xref: PMID:12683801 "Europe PMC" xref: PMID:1453985 "Europe PMC" xref: PMID:17697669 "Europe PMC" xref: PMID:19425246 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:3170512 "Europe PMC" xref: PMID:3674879 "Europe PMC" xref: Reaxys:1734787 "Reaxys" xref: Wikipedia:Trimethylamine_oxide is_a: CHEBI:134363 ! tertiary amine oxide relationship: has_functional_parent CHEBI:18139 ! trimethylamine relationship: has_role CHEBI:25728 ! osmolyte relationship: has_role CHEBI:76971 ! Escherichia coli metabolite [Term] id: CHEBI:15734 name: primary alcohol namespace: chebi_ontology alt_id: CHEBI:13676 alt_id: CHEBI:14887 alt_id: CHEBI:26262 alt_id: CHEBI:57489 alt_id: CHEBI:8406 def: "A primary alcohol is a compound in which a hydroxy group, -OH, is attached to a saturated carbon atom which has either three hydrogen atoms attached to it or only one other carbon atom and two hydrogen atoms attached to it." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-Alcohol" RELATED [KEGG_COMPOUND] synonym: "31.018" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "31.03390" RELATED MASS [ChEBI] synonym: "[H]C([H])(O)[*]" RELATED SMILES [ChEBI] synonym: "a primary alcohol" RELATED [UniProt] synonym: "CH3OR" RELATED FORMULA [ChEBI] synonym: "Primary alcohol" EXACT [KEGG_COMPOUND] synonym: "primary alcohols" RELATED [ChEBI] xref: KEGG:C00226 is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:15740 name: formate namespace: chebi_ontology alt_id: CHEBI:14276 alt_id: CHEBI:24081 def: "A monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "44.998" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "45.01744" RELATED MASS [ChEBI] synonym: "[H]C([O-])=O" RELATED SMILES [ChEBI] synonym: "aminate" RELATED [ChEBI] synonym: "BDAGIHXWWSANSR-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "CHO2" RELATED FORMULA [ChEBI] synonym: "formate" EXACT IUPAC_NAME [IUPAC] synonym: "formate" EXACT [UniProt] synonym: "formiate" RELATED [ChEBI] synonym: "formic acid, ion(1-)" RELATED [ChemIDplus] synonym: "formylate" RELATED [ChEBI] synonym: "HCO2 anion" RELATED [NIST_Chemistry_WebBook] synonym: "hydrogen carboxylate" RELATED [ChEBI] synonym: "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1" RELATED InChI [ChEBI] synonym: "methanoate" RELATED [ChEBI] xref: Beilstein:1901205 "Beilstein" xref: CAS:71-47-6 "NIST Chemistry WebBook" xref: colombos:FORMATE xref: Gmelin:1006 "Gmelin" xref: HMDB:HMDB00142 xref: KEGG:C00058 xref: MetaCyc:FORMATE xref: PMID:17190852 "Europe PMC" xref: PMID:3946945 "Europe PMC" xref: Reaxys:1901205 "Reaxys" xref: UM-BBD_compID:c0106 "ChEBI" xref: Wikipedia:Formate is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30751 ! formic acid [Term] id: CHEBI:15741 name: succinic acid namespace: chebi_ontology alt_id: CHEBI:22943 alt_id: CHEBI:26807 alt_id: CHEBI:45639 alt_id: CHEBI:9304 def: "An alpha,omega-dicarboxylic acid resulting from the formal oxidation of each of the terminal methyl groups of butane to the corresponding carboxy group. It is an intermediate metabolite in the citric acid cycle." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,2-ethanedicarboxylic acid" RELATED [ChemIDplus] synonym: "118.027" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "118.08800" RELATED MASS [ChEBI] synonym: "acide butanedioique" RELATED [ChEBI] synonym: "acide succinique" RELATED [ChEBI] synonym: "acidum succinicum" RELATED [ChemIDplus] synonym: "amber acid" RELATED [NIST_Chemistry_WebBook] synonym: "asuccin" RELATED [NIST_Chemistry_WebBook] synonym: "Bernsteinsaeure" RELATED [ChEBI] synonym: "Butandisaeure" RELATED [ChemIDplus] synonym: "butanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Butanedionic acid" RELATED [KEGG_COMPOUND] synonym: "C4H6O4" RELATED FORMULA [KEGG_COMPOUND] synonym: "Dihydrofumaric acid" RELATED [HMDB] synonym: "E363" RELATED [ChEBI] synonym: "Ethylenesuccinic acid" RELATED [KEGG_COMPOUND] synonym: "HOOC-CH2-CH2-COOH" RELATED [IUPAC] synonym: "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" RELATED InChI [ChEBI] synonym: "KDYFGRWQOYBRFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "OC(=O)CCC(O)=O" RELATED SMILES [ChEBI] synonym: "spirit of amber" RELATED [ChEBI] synonym: "SUCCINIC ACID" EXACT [PDBeChem] synonym: "Succinic acid" EXACT [KEGG_COMPOUND] synonym: "succinic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1754069 "Beilstein" xref: CAS:110-15-6 "KEGG COMPOUND" xref: Drug_Central:2487 "DrugCentral" xref: DrugBank:DB00139 xref: ECMDB:ECMDB00254 xref: Gmelin:2785 "Gmelin" xref: HMDB:HMDB00254 xref: KEGG:C00042 xref: KNApSAcK:C00001205 xref: LIPID_MAPS_instance:LMFA01170043 "LIPID MAPS" xref: MetaCyc:SUC xref: PDBeChem:SIN xref: PMID:17439666 "Europe PMC" xref: Reaxys:1754069 "Reaxys" xref: Wikipedia:Succinic_acid xref: YMDB:YMDB00338 is_a: CHEBI:28383 ! alpha,omega-dicarboxylic acid is_a: CHEBI:66873 ! C4-dicarboxylic acid relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:49201 ! anti-ulcer drug relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:66987 ! radiation protective agent relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:30779 ! succinate(1-) [Term] id: CHEBI:15760 name: tyramine namespace: chebi_ontology alt_id: CHEBI:15276 alt_id: CHEBI:27174 alt_id: CHEBI:9799 def: "A primary amino compound obtained by formal decarboxylation of the amino acid tyrosine." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "137.084" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "137.17900" RELATED MASS [ChEBI] synonym: "2-(p-Hydroxyphenyl)ethylamine" RELATED [KEGG_COMPOUND] synonym: "4-(2-aminoethyl)phenol" EXACT IUPAC_NAME [IUPAC] synonym: "4-Hydroxy-beta-phenylethylamine" RELATED [HMDB] synonym: "4-hydroxyphenethylamine" RELATED [ChEBI] synonym: "4-Hydroxyphenylethylamine" RELATED [HMDB] synonym: "beta-(4-Hydroxyphenyl)ethylamine" RELATED [HMDB] synonym: "C8H11NO" RELATED FORMULA [KEGG_COMPOUND] synonym: "DZGWFCGJZKJUFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2" RELATED InChI [ChEBI] synonym: "NCCc1ccc(O)cc1" RELATED SMILES [ChEBI] synonym: "p-(2-Aminoethyl)phenol" RELATED [HMDB] synonym: "p-(2-aminoethyl)phenol" RELATED [ChEBI] synonym: "p-hydroxyphenethylamine" RELATED [HMDB] synonym: "p-hydroxyphenylethylamine" RELATED [HMDB] synonym: "p-tyramine" RELATED [HMDB] synonym: "Tyramin" RELATED [ChemIDplus] synonym: "Tyramine" EXACT [KEGG_COMPOUND] xref: Beilstein:1099914 "ChemIDplus" xref: CAS:51-67-2 "ChemIDplus" xref: Drug_Central:2784 "DrugCentral" xref: Gmelin:82946 "Gmelin" xref: HMDB:HMDB00306 xref: KEGG:C00483 xref: KNApSAcK:C00001435 xref: LINCS:LSM-19016 xref: MetaCyc:TYRAMINE xref: PDBeChem:AEF xref: PMID:11919655 "Europe PMC" xref: PMID:12183041 "Europe PMC" xref: PMID:12811595 "Europe PMC" xref: PMID:15000446 "Europe PMC" xref: PMID:15848803 "Europe PMC" xref: PMID:18422653 "Europe PMC" xref: PMID:18970430 "Europe PMC" xref: PMID:19137318 "Europe PMC" xref: PMID:19189084 "Europe PMC" xref: PMID:21570963 "Europe PMC" xref: PMID:21628600 "Europe PMC" xref: PMID:21651557 "Europe PMC" xref: PMID:21679153 "Europe PMC" xref: PMID:21850574 "Europe PMC" xref: PMID:21909937 "Europe PMC" xref: PMID:22735334 "Europe PMC" xref: PMID:3137238 "Europe PMC" xref: Reaxys:1099914 "Reaxys" xref: Wikipedia:Tyramine is_a: CHEBI:25375 ! monoamine molecular messenger is_a: CHEBI:27175 ! tyramines is_a: CHEBI:50994 ! primary amino compound relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:37733 ! EC 3.1.1.8 (cholinesterase) inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:327995 ! tyraminium [Term] id: CHEBI:15778 name: N-acyl-D-amino acid namespace: chebi_ontology alt_id: CHEBI:12474 alt_id: CHEBI:21631 alt_id: CHEBI:7224 def: "Any N-acyl-amino acid in which the amino acid moiety has D configuration." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "101.011" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "101.06080" RELATED MASS [ChEBI] synonym: "C3H3NO3R2" RELATED FORMULA [ChEBI] synonym: "OC(=O)[C@@H]([*])NC([*])=O" RELATED SMILES [ChEBI] is_a: CHEBI:51569 ! N-acyl-amino acid is_a: CHEBI:83812 ! non-proteinogenic amino acid derivative relationship: is_conjugate_acid_of CHEBI:59876 ! N-acyl-D-alpha-amino acid anion relationship: is_enantiomer_of CHEBI:21644 ! N-acyl-L-amino acid [Term] id: CHEBI:15784 name: N-acetyl-D-glucosamine 6-phosphate namespace: chebi_ontology alt_id: CHEBI:12456 alt_id: CHEBI:12564 alt_id: CHEBI:21521 alt_id: CHEBI:7127 def: "An N-acyl-D-glucosamine 6-phosphate that is the N-acetyl derivative of D-glucosamine 6-phosphate. It is a component of the aminosugar metabolism." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-glucopyranose" RELATED [ChEBI] synonym: "2-acetamido-2-deoxy-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "301.056" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "301.18774" RELATED MASS [ChEBI] synonym: "BRGMHAYQAZFZDJ-RTRLPJTCSA-N" RELATED InChIKey [ChEBI] synonym: "C8H16NO9P" RELATED FORMULA [KEGG_COMPOUND] synonym: "CC(=O)N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6-,7-,8?/m1/s1" RELATED InChI [ChEBI] synonym: "N-Acetyl-D-glucosamine 6-phosphate" EXACT [KEGG_COMPOUND] synonym: "N-acetyl-D-glucosamine 6-phosphate" EXACT [ChEBI] xref: DrugBank:DB03951 xref: HMDB:HMDB01062 xref: KEGG:C00357 xref: KNApSAcK:C00019661 xref: PMID:17077487 "Europe PMC" xref: PMID:8125098 "Europe PMC" xref: PMID:8747459 "Europe PMC" xref: Reaxys:2337906 "Reaxys" is_a: CHEBI:15993 ! N-acyl-D-glucosamine 6-phosphate relationship: has_functional_parent CHEBI:17315 ! D-glucosamine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:57513 ! N-acetyl-D-glucosamine 6-phosphate(2-) [Term] id: CHEBI:15816 name: D-arginine namespace: chebi_ontology alt_id: CHEBI:12917 alt_id: CHEBI:20917 alt_id: CHEBI:4106 alt_id: CHEBI:41855 def: "A D-alpha-amino acid that is the D-isomer of arginine." [] subset: 3_STAR synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC] synonym: "(2R)-2-amino-5-guanidinopentanoic acid" RELATED [JCBN] synonym: "(R)-2-amino-5-guanidinopentanoic acid" RELATED [ChEBI] synonym: "0" RELATED CHARGE [ChEBI] synonym: "174.112" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "174.20100" RELATED MASS [ChEBI] synonym: "C6H14N4O2" RELATED FORMULA [ChEBI] synonym: "D-2-Amino-5-guanidinovaleric acid" RELATED [KEGG_COMPOUND] synonym: "D-Arginin" RELATED [ChEBI] synonym: "D-Arginine" EXACT [KEGG_COMPOUND] synonym: "D-arginine" EXACT IUPAC_NAME [IUPAC] synonym: "DAR" RELATED [PDBeChem] synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1" RELATED InChI [ChEBI] synonym: "N[C@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI] synonym: "ODKSFYDXXFIFQN-SCSAIBSYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1725412 "Beilstein" xref: CAS:157-06-2 "KEGG COMPOUND" xref: DrugBank:DB04027 xref: Gmelin:364938 "Gmelin" xref: HMDB:HMDB03416 xref: KEGG:C00792 xref: MetaCyc:CPD-220 xref: PDBeChem:DAR xref: PMID:15540275 "Europe PMC" xref: PMID:15723827 "Europe PMC" xref: PMID:16912865 "Europe PMC" xref: PMID:19651461 "Europe PMC" xref: PMID:22518022 "Europe PMC" xref: Reaxys:1725412 "Reaxys" is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:29016 ! arginine relationship: has_role CHEBI:65053 ! EC 4.1.1.19 (arginine decarboxylase) inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:32688 ! D-argininate relationship: is_conjugate_base_of CHEBI:32689 ! D-argininium(1+) relationship: is_enantiomer_of CHEBI:16467 ! L-arginine [Term] id: CHEBI:15824 name: D-fructose namespace: chebi_ontology alt_id: CHEBI:12923 alt_id: CHEBI:20929 alt_id: CHEBI:4118 def: "Fructose is a levorotatory monosaccharide and an isomer of glucose. Although fructose is a hexose (6 carbon sugar), it generally exists as a 5-member hemiketal ring (a furanose)." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "180.15588" RELATED MASS [ChEBI] synonym: "C6H12O6" RELATED FORMULA [KEGG_COMPOUND] synonym: "D-arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC] synonym: "D-arabino-Hexulose" RELATED [KEGG_COMPOUND] synonym: "D-Fru" RELATED [JCBN] synonym: "D-fructose" EXACT IUPAC_NAME [IUPAC] synonym: "D-laevulose" RELATED [ChEBI] synonym: "Fruit sugar" RELATED [KEGG_COMPOUND] synonym: "Laevulose" RELATED [ChEBI] synonym: "Levulose" RELATED [KEGG_COMPOUND] xref: CAS:57-48-7 "KEGG COMPOUND" xref: HMDB:HMDB00660 xref: KEGG:C00095 xref: MetaCyc:FRU xref: PDBeChem:FRU xref: PMID:22735334 "Europe PMC" is_a: CHEBI:28757 ! fructose relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite [Term] id: CHEBI:15858 name: bromide namespace: chebi_ontology alt_id: CHEBI:13918 alt_id: CHEBI:3178 alt_id: CHEBI:49515 subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "78.918" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "79.90400" RELATED MASS [ChEBI] synonym: "[Br-]" RELATED SMILES [ChEBI] synonym: "Br" RELATED FORMULA [KEGG_COMPOUND] synonym: "Br(-)" RELATED [IUPAC] synonym: "Br-" RELATED [KEGG_COMPOUND] synonym: "Bromide" EXACT [KEGG_COMPOUND] synonym: "bromide" EXACT [UniProt] synonym: "bromide" EXACT IUPAC_NAME [IUPAC] synonym: "BROMIDE ION" RELATED [PDBeChem] synonym: "bromide(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "bromine anion" RELATED [NIST_Chemistry_WebBook] synonym: "CPELXLSAUQHCOX-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "InChI=1S/BrH/h1H/p-1" RELATED InChI [ChEBI] xref: Beilstein:3587179 "Beilstein" xref: CAS:24959-67-9 "KEGG COMPOUND" xref: Gmelin:14908 "Gmelin" xref: KEGG:C00720 xref: KEGG:C01324 xref: PDBeChem:BR is_a: CHEBI:16042 ! halide anion is_a: CHEBI:36896 ! monoatomic bromine relationship: is_conjugate_base_of CHEBI:47266 ! hydrogen bromide [Term] id: CHEBI:15904 name: long-chain fatty acid namespace: chebi_ontology alt_id: CHEBI:13655 alt_id: CHEBI:14529 alt_id: CHEBI:25075 alt_id: CHEBI:6528 def: "A fatty acid with a chain length ranging from C13 to C22." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "44.998" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "CHO2R" RELATED FORMULA [ChEBI] synonym: "Higher fatty acid" RELATED [KEGG_COMPOUND] synonym: "LCFA" RELATED [ChEBI] synonym: "LCFAs" RELATED [ChEBI] synonym: "Long-chain fatty acid" EXACT [KEGG_COMPOUND] synonym: "long-chain fatty acids" RELATED [ChEBI] synonym: "OC([*])=O" RELATED SMILES [ChEBI] xref: KEGG:C00638 is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:57560 ! long-chain fatty acid anion [Term] id: CHEBI:15956 name: biotin namespace: chebi_ontology alt_id: CHEBI:13905 alt_id: CHEBI:22882 alt_id: CHEBI:22884 alt_id: CHEBI:3108 alt_id: CHEBI:41236 def: "An organic heterobicyclic compound that consists of 2-oxohexahydro-1H-thieno[3,4-d]imidazole having a valeric acid substituent attached to the tetrahydrothiophene ring. The parent of the class of biotins." [] subset: 3_STAR synonym: "(+)-cis-Hexahydro-2-oxo-1H-thieno[3,4]imidazole-4-valeric acid" RELATED [HMDB] synonym: "(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-valeric acid" RELATED [HMDB] synonym: "0" RELATED CHARGE [ChEBI] synonym: "244.088" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "244.31172" RELATED MASS [ChEBI] synonym: "5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid" RELATED [HMDB] synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI] synonym: "BIOTIN" EXACT [PDBeChem] synonym: "Biotin" EXACT [KEGG_COMPOUND] synonym: "biotina" RELATED INN [ChemIDplus] synonym: "biotine" RELATED INN [ChemIDplus] synonym: "biotinum" RELATED INN [ChemIDplus] synonym: "C10H16N2O3S" RELATED FORMULA [KEGG_COMPOUND] synonym: "cis-(+)-Tetrahydro-2-oxothieno[3,4]imidazoline-4-valeric acid" RELATED [HMDB] synonym: "cis-Hexahydro-2-oxo-1H-thieno(3,4)imidazole-4-valeric acid" RELATED [HMDB] synonym: "cis-Tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid" RELATED [HMDB] synonym: "Coenzyme R" RELATED [KEGG_COMPOUND] synonym: "D-(+)-biotin" RELATED [NIST_Chemistry_WebBook] synonym: "D-Biotin" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1" RELATED InChI [ChEBI] synonym: "vitamin B7" RELATED [NIST_Chemistry_WebBook] synonym: "Vitamin H" RELATED [KEGG_COMPOUND] synonym: "YBJHBAHKTGYVGT-ZKWXMUAHSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:86838 "Beilstein" xref: CAS:58-85-5 "NIST Chemistry WebBook" xref: COMe:MOL000144 xref: Drug_Central:373 "DrugCentral" xref: DrugBank:DB00121 xref: Gmelin:1918703 "Gmelin" xref: HMDB:HMDB00030 xref: KEGG:C00120 xref: KEGG:D00029 xref: KNApSAcK:C00000756 xref: LINCS:LSM-3994 xref: MetaCyc:BIOTIN xref: PDBeChem:BTN xref: PMID:11435506 "Europe PMC" xref: PMID:11800048 "Europe PMC" xref: PMID:12055344 "Europe PMC" xref: PMID:12803839 "Europe PMC" xref: PMID:15012185 "Europe PMC" xref: PMID:15202718 "Europe PMC" xref: PMID:15272000 "Europe PMC" xref: PMID:15899401 "Europe PMC" xref: PMID:16419467 "Europe PMC" xref: PMID:16676358 "Europe PMC" xref: PMID:16677798 "Europe PMC" xref: PMID:16769720 "Europe PMC" xref: PMID:17297119 "Europe PMC" xref: PMID:18452485 "Europe PMC" xref: PMID:18509457 "Europe PMC" xref: PMID:19319844 "Europe PMC" xref: PMID:19727438 "Europe PMC" xref: PMID:19928962 "Europe PMC" xref: PMID:20967359 "Europe PMC" xref: PMID:20974274 "Europe PMC" xref: PMID:21248194 "Europe PMC" xref: PMID:21356565 "Europe PMC" xref: PMID:21373679 "Europe PMC" xref: PMID:21596550 "Europe PMC" xref: PMID:21871906 "Europe PMC" xref: PMID:25515858 "Europe PMC" xref: Reaxys:86838 "Reaxys" xref: Wikipedia:Biotin is_a: CHEBI:51570 ! biotins relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:26348 ! prosthetic group relationship: has_role CHEBI:75769 ! B vitamin relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:57586 ! biotinate [Term] id: CHEBI:15965 name: D-hexose phosphate namespace: chebi_ontology alt_id: CHEBI:12992 alt_id: CHEBI:4196 def: "Any mono-phosphorylated D-hexose having a chain of six carbon atoms in the molecule." [] subset: 3_STAR synonym: "D-Hexose phosphate" EXACT [KEGG_COMPOUND] synonym: "D-hexose phosphate" EXACT [UniProt] xref: KEGG:C02672 is_a: CHEBI:47878 ! hexose phosphate [Term] id: CHEBI:15978 name: sn-glycerol 3-phosphate namespace: chebi_ontology alt_id: CHEBI:10648 alt_id: CHEBI:12843 alt_id: CHEBI:12848 alt_id: CHEBI:26705 alt_id: CHEBI:42793 def: "An sn-glycerol 3-phosphate having unsubstituted hydroxy groups." [] subset: 3_STAR synonym: "(2R)-2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-glycerol 1-phosphate" RELATED [ChEBI] synonym: "0" RELATED CHARGE [ChEBI] synonym: "172.014" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "172.07372" RELATED MASS [ChEBI] synonym: "AWUCVROLDVIAJX-GSVOUGTGSA-N" RELATED InChIKey [ChEBI] synonym: "C3H9O6P" RELATED FORMULA [KEGG_COMPOUND] synonym: "D-(glycerol 1-phosphate)" RELATED [CBN] synonym: "D-Glycerol 1-phosphate" RELATED [KEGG_COMPOUND] synonym: "Glycerol-3-phosphate" RELATED [KEGG_COMPOUND] synonym: "Glycerophosphoric acid" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1" RELATED InChI [ChEBI] synonym: "L-(glycerol 3-phosphate)" RELATED [CBN] synonym: "OC[C@@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI] synonym: "phosphoric acid mono-((R)-2,3-dihydroxy-propyl) ester" RELATED [ChEBI] synonym: "Phosphorsaeure-mono-((R)-2,3-dihydroxy-propylester)" RELATED [ChEBI] synonym: "sn-glycerol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "sn-Glycerol 3-phosphate" EXACT [KEGG_COMPOUND] synonym: "SN-GLYCEROL-3-PHOSPHATE" RELATED [PDBeChem] synonym: "sn-Gro-1-P" RELATED [KEGG_COMPOUND] xref: Beilstein:1723975 "Beilstein" xref: CAS:17989-41-2 "KEGG COMPOUND" xref: KEGG:C00093 xref: KNApSAcK:C00007288 xref: MetaCyc:GLYCEROL-3P xref: PDBeChem:G3P xref: PDBeChem:GP9 xref: PMID:16745347 "Europe PMC" xref: PMID:1694860 "Europe PMC" xref: PMID:19049970 "Europe PMC" xref: Reaxys:1723975 "Reaxys" is_a: CHEBI:14336 ! glycerol 1-phosphate is_a: CHEBI:26706 ! sn-glycerol 3-phosphates relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:57597 ! sn-glycerol 3-phosphate(2-) relationship: is_enantiomer_of CHEBI:16221 ! sn-glycerol 1-phosphate [Term] id: CHEBI:15993 name: N-acyl-D-glucosamine 6-phosphate namespace: chebi_ontology alt_id: CHEBI:12477 alt_id: CHEBI:21636 alt_id: CHEBI:7227 def: "An N-acyl-D-glucosamine phosphate having the phosphate group placed at the 6-position." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "286.033" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "286.15320" RELATED MASS [ChEBI] synonym: "C7H13NO9PR" RELATED FORMULA [ChEBI] synonym: "N-Acyl-D-glucosamine 6-phosphate" EXACT [KEGG_COMPOUND] synonym: "N-acyl-D-glucosamine 6-phosphates" RELATED [ChEBI] synonym: "O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O" RELATED SMILES [ChEBI] xref: KEGG:C04136 is_a: CHEBI:21637 ! N-acyl-D-glucosamine phosphate relationship: is_conjugate_acid_of CHEBI:57599 ! N-acyl-D-glucosamine 6-phosphate(2-) [Term] id: CHEBI:15996 name: GTP namespace: chebi_ontology alt_id: CHEBI:13342 alt_id: CHEBI:24451 alt_id: CHEBI:42934 alt_id: CHEBI:5234 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "5'-GTP" RELATED [ChemIDplus] synonym: "522.991" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "523.18062" RELATED MASS [ChEBI] synonym: "C10H16N5O14P3" RELATED FORMULA [KEGG_COMPOUND] synonym: "GTP" EXACT [KEGG_COMPOUND] synonym: "guanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "Guanosine 5'-triphosphate" RELATED [KEGG_COMPOUND] synonym: "guanosine 5'-triphosphoric acid" RELATED [ChemIDplus] synonym: "guanosine triphosphate" RELATED [ChemIDplus] synonym: "GUANOSINE-5'-TRIPHOSPHATE" RELATED [PDBeChem] synonym: "H4gtp" RELATED [ChEBI] synonym: "InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI] synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI] synonym: "XKMLYUALXHKNFT-UUOKFMHZSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1201437 "ChemIDplus" xref: Beilstein:74004 "Beilstein" xref: CAS:86-01-1 "KEGG COMPOUND" xref: DrugBank:DB04137 xref: KEGG:C00044 xref: KNApSAcK:C00007223 xref: PDBeChem:GTP is_a: CHEBI:37045 ! purine ribonucleoside 5'-triphosphate is_a: CHEBI:37121 ! guanosine 5'-phosphate relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:57600 ! GTP(3-) [Term] id: CHEBI:16002 name: D-glucaric acid namespace: chebi_ontology alt_id: CHEBI:20982 alt_id: CHEBI:4155 def: "The D-enantiomer of glucaric acid." [] subset: 3_STAR synonym: "(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "210.038" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "210.13880" RELATED MASS [ChEBI] synonym: "C6H10O8" RELATED FORMULA [KEGG_COMPOUND] synonym: "D-(+)-saccharic acid" RELATED [HMDB] synonym: "D-Glucaric acid" EXACT [KEGG_COMPOUND] synonym: "D-glucaric acid" EXACT [ChEBI] synonym: "D-glucaric acid" EXACT IUPAC_NAME [IUPAC] synonym: "D-Glucosaccharic acid" RELATED [KEGG_COMPOUND] synonym: "D-Saccharic acid" RELATED [KEGG_COMPOUND] synonym: "DSLZVSRJTYRBFB-LLEIAEIESA-N" RELATED InChIKey [ChEBI] synonym: "Glucaric acid" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1" RELATED InChI [ChEBI] synonym: "L-Gularic acid" RELATED [KEGG_COMPOUND] synonym: "O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O" RELATED SMILES [ChEBI] synonym: "saccharic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1728113 "Beilstein" xref: CAS:87-73-0 "KEGG COMPOUND" xref: Gmelin:604332 "Gmelin" xref: HMDB:HMDB29881 xref: KEGG:C00818 xref: MetaCyc:D-GLUCARATE xref: PMID:18384797 "Europe PMC" xref: PMID:21269605 "Europe PMC" xref: PMID:24333274 "Europe PMC" xref: Reaxys:1728113 "Reaxys" xref: Wikipedia:Saccharic_acid is_a: CHEBI:17301 ! glucaric acid relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: is_conjugate_acid_of CHEBI:33801 ! D-glucarate(1-) relationship: is_enantiomer_of CHEBI:47537 ! L-glucaric acid [Term] id: CHEBI:16004 name: (R)-lactate namespace: chebi_ontology alt_id: CHEBI:11001 alt_id: CHEBI:18684 def: "An optically active form of lactate having (R)-configuration." [] subset: 3_STAR synonym: "(2R)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-lactate" EXACT [UniProt] synonym: "-1" RELATED CHARGE [ChEBI] synonym: "89.024" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "89.07000" RELATED MASS [ChEBI] synonym: "C3H5O3" RELATED FORMULA [ChEBI] synonym: "C[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI] synonym: "D-2-hydroxypropanoate" RELATED [ChEBI] synonym: "D-2-hydroxypropionate" RELATED [ChEBI] synonym: "D-lactate" RELATED [ChEBI] synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1" RELATED InChI [ChEBI] synonym: "JVTAAEKCZFNVCJ-UWTATZPHSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:4655978 "Beilstein" xref: Gmelin:362716 "Gmelin" xref: KEGG:C00256 "ChEBI" xref: MetaCyc:D-LACTATE xref: Reaxys:4655978 "Reaxys" is_a: CHEBI:24996 ! lactate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: is_conjugate_base_of CHEBI:42111 ! (R)-lactic acid relationship: is_enantiomer_of CHEBI:16651 ! (S)-lactate [Term] id: CHEBI:16016 name: dihydroxyacetone namespace: chebi_ontology alt_id: CHEBI:14340 alt_id: CHEBI:24354 alt_id: CHEBI:39809 alt_id: CHEBI:5453 def: "A ketotriose consisting of acetone bearing hydroxy substituents at positions 1 and 3. The simplest member of the class of ketoses and the parent of the class of glycerones." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,3-Dihydroxy-2-propanone" RELATED [KEGG_COMPOUND] synonym: "1,3-Dihydroxyacetone" RELATED [KEGG_COMPOUND] synonym: "1,3-Dihydroxydimethyl ketone" RELATED [ChemIDplus] synonym: "1,3-Dihydroxypropan-2-one" RELATED [KEGG_COMPOUND] synonym: "1,3-dihydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC] synonym: "1,3-Dihydroxypropanone" RELATED [ChemIDplus] synonym: "1,3-propanediol-2-one" RELATED [ChEBI] synonym: "90.032" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "90.078" RELATED MASS [ChEBI] synonym: "alpha,alpha'-dihydroxyacetone" RELATED [HMDB] synonym: "Bis(hydroxymethyl) ketone" RELATED [HMDB] synonym: "C(CO)(CO)=O" RELATED SMILES [ChEBI] synonym: "C3H6O3" RELATED FORMULA [ChEBI] synonym: "DHA" RELATED [ChEBI] synonym: "DIHYDROXYACETONE" EXACT [PDBeChem] synonym: "Dihydroxyacetone" EXACT [KEGG_COMPOUND] synonym: "dihydroxyacetone" EXACT [UniProt] synonym: "Glycerone" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2" RELATED InChI [ChEBI] synonym: "RXKJFZQQPQGTFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1740268 "Beilstein" xref: CAS:96-26-4 "KEGG COMPOUND" xref: DrugBank:DB01775 xref: HMDB:HMDB01882 xref: KEGG:C00184 xref: KEGG:D07841 xref: MetaCyc:DIHYDROXYACETONE xref: PDBeChem:2HA xref: PMID:20936361 "Europe PMC" xref: PMID:21549029 "Europe PMC" xref: PMID:21598406 "Europe PMC" xref: PMID:23543734 "Europe PMC" xref: PMID:23554234 "Europe PMC" xref: PMID:23748086 "Europe PMC" xref: PMID:24209782 "Europe PMC" xref: Reaxys:1740268 "Reaxys" xref: Wikipedia:Dihydroxyacetone is_a: CHEBI:24982 ! ketotriose relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:16027 name: AMP namespace: chebi_ontology alt_id: CHEBI:12056 alt_id: CHEBI:13234 alt_id: CHEBI:13235 alt_id: CHEBI:13736 alt_id: CHEBI:13740 alt_id: CHEBI:22242 alt_id: CHEBI:22245 alt_id: CHEBI:2356 alt_id: CHEBI:40510 alt_id: CHEBI:40726 alt_id: CHEBI:40786 alt_id: CHEBI:40826 alt_id: CHEBI:47222 def: "A purine ribonucleoside 5'-monophosphate having adenine as the nucleobase." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "347.063" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "347.22120" RELATED MASS [ChEBI] synonym: "5'-Adenosine monophosphate" RELATED [KEGG_COMPOUND] synonym: "5'-Adenylic acid" RELATED [KEGG_COMPOUND] synonym: "5'-adenylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "5'-AMP" RELATED [KEGG_COMPOUND] synonym: "5'-O-phosphonoadenosine" RELATED [CBN] synonym: "adenosine 5'-(dihydrogen phosphate)" RELATED [CBN] synonym: "Adenosine 5'-monophosphate" RELATED [KEGG_COMPOUND] synonym: "Adenosine 5'-phosphate" RELATED [KEGG_COMPOUND] synonym: "ADENOSINE MONOPHOSPHATE" RELATED [PDBeChem] synonym: "adenosine phosphate" RELATED [ChemIDplus] synonym: "adenosine phosphate" RELATED INN [WHO_MedNet] synonym: "Adenosine-5'-monophosphoric acid" RELATED [HMDB] synonym: "adenosine-5'P" RELATED [CBN] synonym: "adenosini phosphas" RELATED INN [WHO_MedNet] synonym: "Adenylate" RELATED [KEGG_COMPOUND] synonym: "Adenylic acid" RELATED [KEGG_COMPOUND] synonym: "Ado5'P" RELATED [CBN] synonym: "AMP" EXACT [KEGG_COMPOUND] synonym: "C10H14N5O7P" RELATED FORMULA [KEGG_COMPOUND] synonym: "fosfato de adenosina" RELATED INN [WHO_MedNet] synonym: "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI] synonym: "pA" RELATED [ChEBI] synonym: "PAdo" RELATED [CBN] synonym: "phosphate d'adenosine" RELATED INN [WHO_MedNet] synonym: "UDMBCSSLTHHNCD-KQYNXXCUSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:54612 "Beilstein" xref: CAS:61-19-8 "KEGG COMPOUND" xref: COMe:MOL000174 xref: Drug_Central:92 "DrugCentral" xref: DrugBank:DB00131 xref: Gmelin:38561 "Gmelin" xref: HMDB:HMDB00045 xref: KEGG:C00020 xref: KEGG:D02769 xref: KNApSAcK:C00019347 xref: LINCS:LSM-5914 xref: MetaCyc:AMP xref: PDBeChem:AMP xref: PMID:11307758 "Europe PMC" xref: PMID:12020809 "Europe PMC" xref: PMID:12181610 "Europe PMC" xref: PMID:15148540 "Europe PMC" xref: PMID:15946677 "Europe PMC" xref: PMID:16091942 "Europe PMC" xref: PMID:16250233 "Europe PMC" xref: PMID:16295522 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:22215671 "Europe PMC" xref: PMID:22624049 "Europe PMC" xref: PMID:2559771 "Europe PMC" xref: Reaxys:54612 "Reaxys" xref: Wikipedia:Adenylic_acid is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:63332 ! EC 3.1.3.1 (alkaline phosphatase) inhibitor relationship: has_role CHEBI:65056 ! EC 3.1.3.11 (fructose-bisphosphatase) inhibitor relationship: has_role CHEBI:65057 ! adenosine A1 receptor agonist relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:456215 ! AMP(2-) relationship: is_conjugate_base_of CHEBI:40721 ! AMP(1+) [Term] id: CHEBI:16040 name: cytosine namespace: chebi_ontology alt_id: CHEBI:14066 alt_id: CHEBI:23531 alt_id: CHEBI:4072 alt_id: CHEBI:41732 def: "An aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "111.043" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "111.10212" RELATED MASS [ChEBI] synonym: "4-amino-2(1H)-pyrimidinone" RELATED [NIST_Chemistry_WebBook] synonym: "4-amino-2-hydroxypyrimidine" RELATED [NIST_Chemistry_WebBook] synonym: "4-aminopyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "C" RELATED [ChEBI] synonym: "C4H5N3O" RELATED FORMULA [KEGG_COMPOUND] synonym: "Cyt" RELATED [CBN] synonym: "Cytosin" RELATED [ChEBI] synonym: "Cytosine" EXACT [KEGG_COMPOUND] synonym: "cytosine" EXACT [UniProt] synonym: "InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)" RELATED InChI [ChEBI] synonym: "Nc1cc[nH]c(=O)n1" RELATED SMILES [ChEBI] synonym: "OPTASPLRGRRNAP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Zytosin" RELATED [ChEBI] xref: Beilstein:2637 "Beilstein" xref: CAS:71-30-7 "NIST Chemistry WebBook" xref: Gmelin:82472 "Gmelin" xref: HMDB:HMDB00630 xref: KEGG:C00380 xref: KNApSAcK:C00001498 xref: MetaCyc:CYTOSINE xref: PDBeChem:CYT xref: PMID:14253484 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:7877593 "Europe PMC" xref: Reaxys:2637 "Reaxys" xref: Wikipedia:Cytosine is_a: CHEBI:26432 ! pyrimidine nucleobase is_a: CHEBI:38337 ! pyrimidone is_a: CHEBI:38338 ! aminopyrimidine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:16042 name: halide anion namespace: chebi_ontology alt_id: CHEBI:14384 alt_id: CHEBI:5605 def: "A monoatomic monoanion resulting from the addition of an electron to any halogen atom." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "0.0" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "0.0" RELATED MASS [ChEBI] synonym: "[*-]" RELATED SMILES [ChEBI] synonym: "a halide anion" RELATED [UniProt] synonym: "Halide" RELATED [KEGG_COMPOUND] synonym: "halide anions" RELATED [ChEBI] synonym: "halide ions" EXACT IUPAC_NAME [IUPAC] synonym: "halide(1-)" RELATED [ChEBI] synonym: "halides" RELATED [ChEBI] synonym: "halogen anion" RELATED [ChEBI] synonym: "HX" RELATED [KEGG_COMPOUND] synonym: "X" RELATED FORMULA [KEGG_COMPOUND] xref: KEGG:C00462 is_a: CHEBI:33429 ! monoatomic monoanion is_a: CHEBI:79389 ! monovalent inorganic anion [Term] id: CHEBI:16062 name: N-acyl-D-mannosamine namespace: chebi_ontology alt_id: CHEBI:12479 alt_id: CHEBI:12583 alt_id: CHEBI:21641 alt_id: CHEBI:57625 alt_id: CHEBI:7229 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "206.066" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "206.17330" RELATED MASS [ChEBI] synonym: "an N-acyl-D-mannosamine" RELATED [UniProt] synonym: "C7H12NO6R" RELATED FORMULA [ChEBI] synonym: "N-Acyl-D-mannosamine" EXACT [KEGG_COMPOUND] synonym: "OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](NC([*])=O)C=O" RELATED SMILES [ChEBI] xref: KEGG:C00625 is_a: CHEBI:21656 ! N-acyl-hexosamine is_a: CHEBI:25166 ! mannosamine relationship: has_role CHEBI:75771 ! mouse metabolite [Term] id: CHEBI:16072 name: maleimide namespace: chebi_ontology alt_id: CHEBI:14560 alt_id: CHEBI:6654 def: "A cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC] synonym: "2,5-Pyrroledione" RELATED [KEGG_COMPOUND] synonym: "97.016" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "97.07210" RELATED MASS [ChEBI] synonym: "C4H3NO2" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)" RELATED InChI [ChEBI] synonym: "Maleic imide" RELATED [ChemIDplus] synonym: "Maleimide" EXACT [KEGG_COMPOUND] synonym: "O=C1NC(=O)C=C1" RELATED SMILES [ChEBI] synonym: "PEEHTFAAVSWFBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:541-59-3 "KEGG COMPOUND" xref: KEGG:C07272 xref: MetaCyc:MALEIMIDE xref: PMID:11961142 "Europe PMC" xref: Reaxys:106910 "Reaxys" xref: Wikipedia:Maleimide is_a: CHEBI:55417 ! maleimides relationship: has_parent_hydride CHEBI:19203 ! 1H-pyrrole relationship: has_role CHEBI:50750 ! EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor [Term] id: CHEBI:16080 name: gamma-amino-beta-hydroxybutyric acid namespace: chebi_ontology alt_id: CHEBI:1780 alt_id: CHEBI:20311 def: "A gamma-amino acid comprising 4-aminobutyric acid having a 2-hydroxy substituent." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "119.058" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "119.11920" RELATED MASS [ChEBI] synonym: "3-hydroxy-GABA" RELATED [ChemIDplus] synonym: "4-Amino-3-hydroxybutanoic acid" RELATED [KEGG_COMPOUND] synonym: "4-amino-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "4-amino-3-hydroxybutyric acid" RELATED [ChemIDplus] synonym: "C4H9NO3" RELATED FORMULA [KEGG_COMPOUND] synonym: "GABOB" RELATED [KEGG_COMPOUND] synonym: "gamma-Amino-beta-hydroxybutyric acid" EXACT [KEGG_COMPOUND] synonym: "gamma-amino-beta-hydroxybutyric acid" EXACT [UniProt] synonym: "InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)" RELATED InChI [ChEBI] synonym: "NCC(O)CC(O)=O" RELATED SMILES [ChEBI] synonym: "YQGDEPYYFWUPGO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1721708 "Beilstein" xref: Beilstein:1752568 "Beilstein" xref: CAS:352-21-6 "ChemIDplus" xref: Drug_Central:1263 "DrugCentral" xref: KEGG:C03678 xref: KEGG:D00174 is_a: CHEBI:33707 ! gamma-amino acid is_a: CHEBI:35969 ! 3-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: is_conjugate_acid_of CHEBI:11955 ! 4-amino-3-hydroxybutanoate relationship: is_tautomer_of CHEBI:57630 ! gamma-amino-beta-hydroxybutyric acid zwitterion [Term] id: CHEBI:16094 name: thiosulfate(2-) namespace: chebi_ontology alt_id: CHEBI:15242 alt_id: CHEBI:45922 alt_id: CHEBI:9569 def: "A divalent inorganic anion obtained by removal of both protons from thiosulfuric acid." [] subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "111.929" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "112.13020" RELATED MASS [ChEBI] synonym: "[O-]S([S-])(=O)=O" RELATED SMILES [ChEBI] synonym: "[SO3S](2-)" RELATED [IUPAC] synonym: "DHCDFWKWKRSZHF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] synonym: "Hyposulfite" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" RELATED InChI [ChEBI] synonym: "O3S2" RELATED FORMULA [ChEBI] synonym: "S2O3" RELATED [ChEBI] synonym: "S2O3(2-)" RELATED [IUPAC] synonym: "sulfurothioate" EXACT IUPAC_NAME [IUPAC] synonym: "TETRATHIONATE" RELATED [PDBeChem] synonym: "Thiosulfate" RELATED [KEGG_COMPOUND] synonym: "thiosulfate" EXACT IUPAC_NAME [IUPAC] synonym: "thiosulfate ion(2-)" RELATED [ChemIDplus] synonym: "thiosulphate" RELATED [ChemIDplus] synonym: "trioxido-1kappa(3)O-disulfate(S--S)(2-)" RELATED [IUPAC] synonym: "trioxidosulfidosulfate(2-)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14383-50-7 "ChemIDplus" xref: Gmelin:2031 "Gmelin" xref: PDBeChem:THJ is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide is_a: CHEBI:79388 ! divalent inorganic anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:33541 ! thiosulfate(1-) [Term] id: CHEBI:16134 name: ammonia namespace: chebi_ontology alt_id: CHEBI:13405 alt_id: CHEBI:13406 alt_id: CHEBI:13407 alt_id: CHEBI:13771 alt_id: CHEBI:22533 alt_id: CHEBI:44269 alt_id: CHEBI:44284 alt_id: CHEBI:44404 alt_id: CHEBI:7434 def: "An azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "17.027" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "17.03056" RELATED MASS [ChEBI] synonym: "[H]N([H])[H]" RELATED SMILES [ChEBI] synonym: "[NH3]" RELATED [MolBase] synonym: "AMMONIA" EXACT [PDBeChem] synonym: "Ammonia" EXACT [KEGG_COMPOUND] synonym: "ammonia" EXACT IUPAC_NAME [IUPAC] synonym: "ammoniac" RELATED [ChEBI] synonym: "Ammoniak" RELATED [ChemIDplus] synonym: "amoniaco" RELATED [ChEBI] synonym: "azane" EXACT IUPAC_NAME [IUPAC] synonym: "H3N" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/H3N/h1H3" RELATED InChI [ChEBI] synonym: "NH3" RELATED [KEGG_COMPOUND] synonym: "NH3" RELATED [UniProt] synonym: "NH3" RELATED [IUPAC] synonym: "QGZKDVFQNNGYKY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "R-717" RELATED [ChEBI] synonym: "spirit of hartshorn" RELATED [ChemIDplus] xref: Beilstein:3587154 "Beilstein" xref: CAS:7664-41-7 "ChemIDplus" xref: Drug_Central:4625 "DrugCentral" xref: Gmelin:79 "Gmelin" xref: HMDB:HMDB00051 xref: KEGG:C00014 xref: KEGG:D02916 xref: KNApSAcK:C00007267 xref: MetaCyc:AMMONIA xref: MolBase:930 xref: PDBeChem:NH3 xref: PMID:110589 "Europe PMC" xref: PMID:11139349 "Europe PMC" xref: PMID:11540049 "Europe PMC" xref: PMID:11746427 "Europe PMC" xref: PMID:11783653 "Europe PMC" xref: PMID:13753780 "Europe PMC" xref: PMID:14663195 "Europe PMC" xref: PMID:15092448 "Europe PMC" xref: PMID:15094021 "Europe PMC" xref: PMID:15554424 "Europe PMC" xref: PMID:15969015 "Europe PMC" xref: PMID:16008360 "Europe PMC" xref: PMID:16050680 "Europe PMC" xref: PMID:16348008 "Europe PMC" xref: PMID:16349403 "Europe PMC" xref: PMID:16614889 "Europe PMC" xref: PMID:16664306 "Europe PMC" xref: PMID:16842901 "Europe PMC" xref: PMID:17025297 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:17569513 "Europe PMC" xref: PMID:17737668 "Europe PMC" xref: PMID:18670398 "Europe PMC" xref: PMID:22002069 "Europe PMC" xref: PMID:22081570 "Europe PMC" xref: PMID:22088435 "Europe PMC" xref: PMID:22100291 "Europe PMC" xref: PMID:22130175 "Europe PMC" xref: PMID:22150211 "Europe PMC" xref: PMID:22240068 "Europe PMC" xref: PMID:22290316 "Europe PMC" xref: PMID:22342082 "Europe PMC" xref: PMID:22385337 "Europe PMC" xref: PMID:22443779 "Europe PMC" xref: PMID:22560242 "Europe PMC" xref: Reaxys:3587154 "Reaxys" xref: Wikipedia:Ammonia is_a: CHEBI:35107 ! azane is_a: CHEBI:37176 ! mononuclear parent hydride relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:59740 ! nucleophilic reagent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77941 ! EC 3.5.1.4 (amidase) inhibitor relationship: has_role CHEBI:78433 ! refrigerant relationship: is_conjugate_acid_of CHEBI:29337 ! azanide relationship: is_conjugate_base_of CHEBI:28938 ! ammonium [Term] id: CHEBI:16136 name: hydrogen sulfide namespace: chebi_ontology alt_id: CHEBI:13356 alt_id: CHEBI:14414 alt_id: CHEBI:24639 alt_id: CHEBI:43058 alt_id: CHEBI:45489 alt_id: CHEBI:5787 def: "A sulfur hydride consisting of s single sulfur atom bonded to two hydrogen atoms. A highly poisonous, flammable gas with a characteristic odour of rotten eggs, it is often produced by bacterial decomposition of organic matter in the absence of oxygen." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "33.988" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "34.08188" RELATED MASS [ChEBI] synonym: "[H]S[H]" RELATED SMILES [ChEBI] synonym: "[SH2]" RELATED [MolBase] synonym: "acide sulfhydrique" RELATED [ChemIDplus] synonym: "dihydridosulfur" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrogen monosulfide" RELATED [NIST_Chemistry_WebBook] synonym: "dihydrogen sulfide" RELATED [NIST_Chemistry_WebBook] synonym: "dihydrogen(sulfide)" EXACT IUPAC_NAME [IUPAC] synonym: "H2S" RELATED [IUPAC] synonym: "H2S" RELATED [KEGG_COMPOUND] synonym: "H2S" RELATED FORMULA [KEGG_COMPOUND] synonym: "hydrogen monosulfide" RELATED [NIST_Chemistry_WebBook] synonym: "Hydrogen sulfide" EXACT [KEGG_COMPOUND] synonym: "hydrogen sulfide" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen sulphide" RELATED [ChemIDplus] synonym: "Hydrogen-sulfide" RELATED [KEGG_COMPOUND] synonym: "hydrogene sulfure" RELATED [ChemIDplus] synonym: "HYDROSULFURIC ACID" RELATED [PDBeChem] synonym: "InChI=1S/H2S/h1H2" RELATED InChI [ChEBI] synonym: "RWSOTUBLDIXVET-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Schwefelwasserstoff" RELATED [ChemIDplus] synonym: "sulfane" EXACT IUPAC_NAME [IUPAC] synonym: "Sulfide" RELATED [KEGG_COMPOUND] synonym: "sulfure d'hydrogene" RELATED [ChEBI] xref: Beilstein:3535004 "Beilstein" xref: CAS:7783-06-4 "KEGG COMPOUND" xref: Drug_Central:4260 "DrugCentral" xref: Gmelin:303 "Gmelin" xref: KEGG:C00283 xref: KNApSAcK:C00007266 xref: MolBase:1709 xref: PDBeChem:H2S xref: PMID:11788560 "Europe PMC" xref: PMID:14654297 "Europe PMC" xref: PMID:15003943 "Europe PMC" xref: PMID:15607739 "Europe PMC" xref: PMID:16446402 "Europe PMC" xref: PMID:18098324 "Europe PMC" xref: PMID:18524810 "Europe PMC" xref: PMID:18948540 "Europe PMC" xref: PMID:19695225 "Europe PMC" xref: PMID:22004989 "Europe PMC" xref: PMID:22378060 "Europe PMC" xref: PMID:22448627 "Europe PMC" xref: PMID:22473176 "Europe PMC" xref: PMID:22486842 "Europe PMC" xref: PMID:22520971 "Europe PMC" xref: PMID:22787557 "Europe PMC" xref: UM-BBD_compID:c0239 "ChEBI" xref: Wikipedia:Hydrogen_sulfide is_a: CHEBI:33405 ! hydracid is_a: CHEBI:33535 ! sulfur hydride is_a: CHEBI:37176 ! mononuclear parent hydride relationship: has_role CHEBI:27026 ! toxin relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:50902 ! genotoxin relationship: has_role CHEBI:62488 ! signalling molecule relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:29919 ! hydrosulfide relationship: is_conjugate_base_of CHEBI:30488 ! sulfonium [Term] id: CHEBI:16150 name: benzoate namespace: chebi_ontology alt_id: CHEBI:13879 alt_id: CHEBI:22717 def: "The simplest member of the class of benzoates that is the conjugate base of benzoic acid, comprising a benzoic acid core with a proton missing to give a charge of -1." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "121.029" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "121.11340" RELATED MASS [ChEBI] synonym: "[O-]C(=O)c1ccccc1" RELATED SMILES [ChEBI] synonym: "Benzenecarboxylate" RELATED [HMDB] synonym: "Benzeneformate" RELATED [HMDB] synonym: "Benzenemethanoate" RELATED [HMDB] synonym: "benzoate" EXACT IUPAC_NAME [IUPAC] synonym: "benzoate" EXACT [UniProt] synonym: "benzoate anion" RELATED [NIST_Chemistry_WebBook] synonym: "benzoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "C7H5O2" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1" RELATED InChI [ChEBI] synonym: "Phenylcarboxylate" RELATED [HMDB] synonym: "Phenylformate" RELATED [HMDB] synonym: "WPYMKLBDIGXBTP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:1862486 "Beilstein" xref: CAS:766-76-7 "NIST Chemistry WebBook" xref: Gmelin:2945 "Gmelin" xref: HMDB:HMDB01870 xref: KEGG:C00180 "ChEBI" xref: MetaCyc:BENZOATE xref: Reaxys:1862486 "Reaxys" xref: UM-BBD_compID:c0121 "ChEBI" is_a: CHEBI:22718 ! benzoates relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:30746 ! benzoic acid [Term] id: CHEBI:16180 name: N-acylglycine namespace: chebi_ontology alt_id: CHEBI:12484 alt_id: CHEBI:21660 alt_id: CHEBI:7238 def: "An N-acyl-amino acid in which amino acid specified is glycine." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "102.019" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "102.06880" RELATED MASS [ChEBI] synonym: "C3H4NO3R" RELATED FORMULA [ChEBI] synonym: "N-Acylglycine" EXACT [KEGG_COMPOUND] synonym: "OC(=O)CNC([*])=O" RELATED SMILES [ChEBI] xref: KEGG:C02055 xref: MetaCyc:CPD-426 is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:51569 ! N-acyl-amino acid relationship: is_conjugate_acid_of CHEBI:57670 ! N-acylglycinate [Term] id: CHEBI:16183 name: methane namespace: chebi_ontology alt_id: CHEBI:14585 alt_id: CHEBI:25220 alt_id: CHEBI:6811 def: "A one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161degreeC)." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "16.031" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "16.04246" RELATED MASS [ChEBI] synonym: "[H]C([H])([H])[H]" RELATED SMILES [ChEBI] synonym: "CH4" RELATED FORMULA [KEGG_COMPOUND] synonym: "CH4" RELATED [IUPAC] synonym: "InChI=1S/CH4/h1H4" RELATED InChI [ChEBI] synonym: "marsh gas" RELATED [NIST_Chemistry_WebBook] synonym: "metano" RELATED [ChEBI] synonym: "Methan" RELATED [ChEBI] synonym: "Methane" EXACT [KEGG_COMPOUND] synonym: "methane" EXACT IUPAC_NAME [IUPAC] synonym: "methane" EXACT [UniProt] synonym: "methane" EXACT [ChEBI] synonym: "methyl hydride" RELATED [ChemIDplus] synonym: "tetrahydridocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "VNWKTOKETHGBQD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1718732 "ChemIDplus" xref: CAS:74-82-8 "KEGG COMPOUND" xref: Gmelin:59 "Gmelin" xref: HMDB:HMDB02714 xref: KEGG:C01438 xref: MetaCyc:CH4 xref: Patent:FR994032 xref: Patent:US2583090 xref: PDBeChem:CH3 xref: PMID:17791569 "Europe PMC" xref: PMID:23104415 "Europe PMC" xref: PMID:23353606 "Europe PMC" xref: PMID:23376302 "Europe PMC" xref: PMID:23397538 "Europe PMC" xref: PMID:23718889 "Europe PMC" xref: PMID:23739479 "Europe PMC" xref: PMID:23742231 "Europe PMC" xref: PMID:23756351 "Europe PMC" xref: PMID:24132456 "Europe PMC" xref: PMID:24161402 "Europe PMC" xref: PMID:24259373 "Europe PMC" xref: Reaxys:1718732 "Reaxys" xref: UM-BBD_compID:c0095 "UM-BBD" xref: Wikipedia:Methane is_a: CHEBI:18310 ! alkane is_a: CHEBI:37176 ! mononuclear parent hydride is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:35230 ! fossil fuel relationship: has_role CHEBI:76413 ! greenhouse gas relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_conjugate_acid_of CHEBI:29438 ! methanide [Term] id: CHEBI:16189 name: sulfate namespace: chebi_ontology alt_id: CHEBI:15135 alt_id: CHEBI:45687 alt_id: CHEBI:9335 def: "A sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid." [] subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "95.952" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "96.06360" RELATED MASS [ChEBI] synonym: "[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI] synonym: "[SO4](2-)" RELATED [IUPAC] synonym: "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2" RELATED InChI [ChEBI] synonym: "O4S" RELATED FORMULA [ChEBI] synonym: "QAOWNCQODCNURD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] synonym: "SO4(2-)" RELATED [IUPAC] synonym: "Sulfate" EXACT [KEGG_COMPOUND] synonym: "sulfate" EXACT [UniProt] synonym: "sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "Sulfate anion(2-)" RELATED [HMDB] synonym: "Sulfate dianion" RELATED [HMDB] synonym: "SULFATE ION" RELATED [PDBeChem] synonym: "Sulfate(2-)" RELATED [HMDB] synonym: "Sulfuric acid ion(2-)" RELATED [HMDB] synonym: "sulphate" RELATED [ChEBI] synonym: "sulphate ion" RELATED [ChEBI] synonym: "tetraoxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3648446 "Beilstein" xref: CAS:14808-79-8 "ChemIDplus" xref: Gmelin:2120 "Gmelin" xref: HMDB:HMDB01448 xref: KEGG:C00059 xref: KEGG:D05963 xref: MetaCyc:SULFATE xref: PDBeChem:SO4 xref: PMID:11200094 "Europe PMC" xref: PMID:11452993 "Europe PMC" xref: PMID:11581495 "Europe PMC" xref: PMID:11798107 "Europe PMC" xref: PMID:12166931 "Europe PMC" xref: PMID:12668033 "Europe PMC" xref: PMID:14597181 "Europe PMC" xref: PMID:15093386 "Europe PMC" xref: PMID:15984785 "Europe PMC" xref: PMID:16186560 "Europe PMC" xref: PMID:16345535 "Europe PMC" xref: PMID:16347366 "Europe PMC" xref: PMID:16348007 "Europe PMC" xref: PMID:16483812 "Europe PMC" xref: PMID:16534979 "Europe PMC" xref: PMID:16656509 "Europe PMC" xref: PMID:16742508 "Europe PMC" xref: PMID:16742518 "Europe PMC" xref: PMID:17120760 "Europe PMC" xref: PMID:17420092 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:17709180 "Europe PMC" xref: PMID:18398178 "Europe PMC" xref: PMID:18815700 "Europe PMC" xref: PMID:18846414 "Europe PMC" xref: PMID:19047345 "Europe PMC" xref: PMID:19244483 "Europe PMC" xref: PMID:19544990 "Europe PMC" xref: PMID:19628332 "Europe PMC" xref: PMID:19812358 "Europe PMC" xref: Reaxys:3648446 "Reaxys" xref: Wikipedia:Sulfate is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide is_a: CHEBI:79388 ! divalent inorganic anion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:45696 ! hydrogensulfate [Term] id: CHEBI:16199 name: urea namespace: chebi_ontology alt_id: CHEBI:15292 alt_id: CHEBI:27218 alt_id: CHEBI:46379 alt_id: CHEBI:9888 def: "A carbonyl group with two C-bound amine groups." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "60.032" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "60.05534" RELATED MASS [ChEBI] synonym: "Carbamide" RELATED [KEGG_COMPOUND] synonym: "carbamide" RELATED INN [ChEBI] synonym: "carbonyldiamide" RELATED [NIST_Chemistry_WebBook] synonym: "CH4N2O" RELATED FORMULA [KEGG_COMPOUND] synonym: "E927b" RELATED [ChEBI] synonym: "H2NC(O)NH2" RELATED [ChEBI] synonym: "Harnstoff" RELATED [NIST_Chemistry_WebBook] synonym: "InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)" RELATED InChI [ChEBI] synonym: "Karbamid" RELATED [ChEBI] synonym: "NC(N)=O" RELATED SMILES [ChEBI] synonym: "ur" RELATED [IUPAC] synonym: "UREA" EXACT [PDBeChem] synonym: "Urea" EXACT [KEGG_COMPOUND] synonym: "urea" EXACT [UniProt] synonym: "urea" EXACT IUPAC_NAME [IUPAC] synonym: "uree" RELATED [ChEBI] synonym: "XSQUKJJJFZCRTK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:635724 "Beilstein" xref: CAS:57-13-6 "KEGG COMPOUND" xref: Drug_Central:4264 "DrugCentral" xref: DrugBank:DB03904 xref: ECMDB:ECMDB04172 xref: Gmelin:1378 "Gmelin" xref: HMDB:HMDB00294 xref: KEGG:C00086 xref: KEGG:D00023 xref: KNApSAcK:C00007314 xref: MetaCyc:UREA xref: PDBeChem:URE xref: PMID:18037357 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: Reaxys:635724 "Reaxys" xref: UM-BBD_compID:c0165 "UM-BBD" xref: Wikipedia:Urea xref: YMDB:YMDB00003 is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:64708 ! one-carbon compound relationship: has_functional_parent CHEBI:28976 ! carbonic acid relationship: has_role CHEBI:33287 ! fertilizer relationship: has_role CHEBI:64577 ! flour treatment agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_tautomer_of CHEBI:48376 ! carbamimidic acid [Term] id: CHEBI:16215 name: phosphonate(2-) namespace: chebi_ontology alt_id: CHEBI:14820 alt_id: CHEBI:39856 alt_id: CHEBI:8154 def: "A divalent inorganic anion obtained by removal of both protons from phosphonic acid" [] subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "79.966" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "79.97990" RELATED MASS [ChEBI] synonym: "[H]P([O-])([O-])=O" RELATED SMILES [ChEBI] synonym: "[PHO3](2-)" RELATED [IUPAC] synonym: "ABLZXFCXXLZCGV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] synonym: "HO3P" RELATED FORMULA [ChEBI] synonym: "hydridotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydridotrioxophosphate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2" RELATED InChI [ChEBI] synonym: "PHO3(2-)" RELATED [IUPAC] synonym: "PHOSPHONATE" RELATED [PDBeChem] synonym: "Phosphonate" RELATED [KEGG_COMPOUND] synonym: "phosphonate" RELATED [UniProt] synonym: "phosphonate" RELATED [IUPAC] xref: Gmelin:1618 "Gmelin" xref: KEGG:C06701 xref: MetaCyc:PHOSPHONATE xref: PDBeChem:2PO is_a: CHEBI:33461 ! phosphorus oxoanion is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_base_of CHEBI:33462 ! phosphonate(1-) [Term] id: CHEBI:16221 name: sn-glycerol 1-phosphate namespace: chebi_ontology alt_id: CHEBI:12844 alt_id: CHEBI:26702 alt_id: CHEBI:26703 alt_id: CHEBI:39668 alt_id: CHEBI:5450 def: "An optically active glycerol 1-phosphate having (S)-configuration." [] subset: 3_STAR synonym: "(2S)-2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "172.014" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "172.07372" RELATED MASS [ChEBI] synonym: "AWUCVROLDVIAJX-VKHMYHEASA-N" RELATED InChIKey [ChEBI] synonym: "C3H9O6P" RELATED FORMULA [KEGG_COMPOUND] synonym: "D-(glycerol 3-phosphate)" RELATED [CBN] synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1" RELATED InChI [ChEBI] synonym: "L-(glycerol 1-phosphate)" RELATED [CBN] synonym: "L-Glycerol 1-phosphate" RELATED [KEGG_COMPOUND] synonym: "OC[C@H](O)COP(O)(O)=O" RELATED SMILES [ChEBI] synonym: "sn-glycerol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "sn-Glycerol 1-phosphate" EXACT [KEGG_COMPOUND] synonym: "SN-GLYCEROL-1-PHOSPHATE" RELATED [PDBeChem] synonym: "sn-Gro-1-P" RELATED [KEGG_COMPOUND] xref: Beilstein:1723976 "Beilstein" xref: CAS:5746-57-6 "KEGG COMPOUND" xref: KEGG:C00623 xref: MetaCyc:SN-GLYCEROL-1-PHOSPHATE xref: PDBeChem:1GP xref: PMID:15066037 "Europe PMC" xref: PMID:16428851 "Europe PMC" xref: PMID:8586635 "Europe PMC" xref: Reaxys:1723976 "Reaxys" is_a: CHEBI:14336 ! glycerol 1-phosphate is_a: CHEBI:37528 ! sn-glycerol 1-phosphates relationship: has_role CHEBI:78947 ! archaeal metabolite relationship: is_conjugate_acid_of CHEBI:57685 ! sn-glycerol 1-phosphate(2-) relationship: is_enantiomer_of CHEBI:15978 ! sn-glycerol 3-phosphate [Term] id: CHEBI:16235 name: guanine namespace: chebi_ontology alt_id: CHEBI:14371 alt_id: CHEBI:14372 alt_id: CHEBI:24443 alt_id: CHEBI:42948 alt_id: CHEBI:5563 def: "A 2-aminopurine carrying a 6-oxo substituent." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "151.049" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "151.126" RELATED MASS [ChEBI] synonym: "2-amino-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC] synonym: "2-Amino-6-hydroxypurine" RELATED [KEGG_COMPOUND] synonym: "2-amino-6-oxopurine" RELATED [ChEBI] synonym: "C12=C(N=C(NC1=O)N)NC=N2" RELATED SMILES [ChEBI] synonym: "C5H5N5O" RELATED FORMULA [KEGG_COMPOUND] synonym: "C5H5N5O" RELATED FORMULA [ChEBI] synonym: "G" RELATED [ChEBI] synonym: "Gua" RELATED [CBN] synonym: "GUANINE" EXACT [PDBeChem] synonym: "Guanine" EXACT [KEGG_COMPOUND] synonym: "guanine" EXACT [UniProt] synonym: "InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)" RELATED InChI [ChEBI] synonym: "UYTPUPDQBNUYGX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:147911 "Beilstein" xref: CAS:73-40-5 "KEGG COMPOUND" xref: DrugBank:DB02377 xref: Gmelin:431879 "Gmelin" xref: HMDB:HMDB00132 xref: KEGG:C00242 xref: KNApSAcK:C00001501 xref: MetaCyc:GUANINE xref: PDBeChem:GUN xref: PMID:22770225 "Europe PMC" xref: PMID:8070089 "Europe PMC" xref: Reaxys:147911 "Reaxys" xref: Wikipedia:Guanine is_a: CHEBI:20702 ! 2-aminopurines is_a: CHEBI:25810 ! oxopurine is_a: CHEBI:26386 ! purine nucleobase relationship: has_parent_hydride CHEBI:35589 ! 9H-purine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite [Term] id: CHEBI:16236 name: ethanol namespace: chebi_ontology alt_id: CHEBI:14222 alt_id: CHEBI:23978 alt_id: CHEBI:30878 alt_id: CHEBI:30880 alt_id: CHEBI:42377 alt_id: CHEBI:44594 alt_id: CHEBI:4879 def: "A primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-hydroxyethane" RELATED [ChemIDplus] synonym: "46.042" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "46.06844" RELATED MASS [ChEBI] synonym: "[CH2Me(OH)]" RELATED [MolBase] synonym: "[OEtH]" RELATED [MolBase] synonym: "Aethanol" RELATED [ChemIDplus] synonym: "Aethylalkohol" RELATED [ChemIDplus] synonym: "alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "alcohol etilico" RELATED [ChEBI] synonym: "alcool ethylique" RELATED [ChemIDplus] synonym: "Alkohol" RELATED [ChemIDplus] synonym: "C2H5OH" RELATED [ChEBI] synonym: "C2H6O" RELATED FORMULA [KEGG_COMPOUND] synonym: "CCO" RELATED SMILES [ChEBI] synonym: "Dehydrated ethanol" RELATED BRAND_NAME [KEGG_DRUG] synonym: "etanol" RELATED [ChEBI] synonym: "ETHANOL" EXACT [PDBeChem] synonym: "Ethanol" EXACT [KEGG_COMPOUND] synonym: "ethanol" EXACT IUPAC_NAME [IUPAC] synonym: "ethanol" EXACT [UniProt] synonym: "ethanol" EXACT [ChEBI] synonym: "Ethyl alcohol" RELATED [KEGG_COMPOUND] synonym: "EtOH" RELATED [ChemIDplus] synonym: "hydroxyethane" RELATED [ChemIDplus] synonym: "InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3" RELATED InChI [ChEBI] synonym: "LFQSCWFLJHTTHZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Methylcarbinol" RELATED [KEGG_COMPOUND] synonym: "spiritus vini" RELATED [ChEBI] xref: Beilstein:1718733 "Beilstein" xref: CAS:64-17-5 "NIST Chemistry WebBook" xref: colombos:ETHANOL xref: Drug_Central:1076 "DrugCentral" xref: DrugBank:DB00898 xref: Gmelin:787 "Gmelin" xref: HMDB:HMDB00108 xref: KEGG:C00469 xref: KEGG:D00068 xref: KEGG:D06542 xref: KNApSAcK:C00019560 xref: MetaCyc:ETOH xref: MolBase:858 xref: MolBase:859 xref: PDBeChem:EOH xref: PDBeChem:OHE xref: PMID:11046114 "Europe PMC" xref: PMID:11090978 "Europe PMC" xref: PMID:11198720 "Europe PMC" xref: PMID:11200745 "Europe PMC" xref: PMID:11262320 "Europe PMC" xref: PMID:11303910 "Europe PMC" xref: PMID:11333032 "Europe PMC" xref: PMID:11505026 "Europe PMC" xref: PMID:11590970 "Europe PMC" xref: PMID:11728426 "Europe PMC" xref: PMID:11750186 "Europe PMC" xref: PMID:11754521 "Europe PMC" xref: PMID:11810019 "Europe PMC" xref: PMID:11826039 "Europe PMC" xref: PMID:11981228 "Europe PMC" xref: PMID:12824058 "Europe PMC" xref: PMID:12829422 "Europe PMC" xref: PMID:12888778 "Europe PMC" xref: PMID:12946583 "Europe PMC" xref: PMID:14674846 "Europe PMC" xref: PMID:15019421 "Europe PMC" xref: PMID:15239123 "Europe PMC" xref: PMID:15285839 "Europe PMC" xref: PMID:15464411 "Europe PMC" xref: PMID:15465973 "Europe PMC" xref: PMID:15749123 "Europe PMC" xref: PMID:15900217 "Europe PMC" xref: PMID:15902919 "Europe PMC" xref: PMID:16084479 "Europe PMC" xref: PMID:16133132 "Europe PMC" xref: PMID:16352430 "Europe PMC" xref: PMID:16390872 "Europe PMC" xref: PMID:16737463 "Europe PMC" xref: PMID:16891664 "Europe PMC" xref: PMID:16934862 "Europe PMC" xref: PMID:17043811 "Europe PMC" xref: PMID:17190852 "Europe PMC" xref: PMID:17663926 "Europe PMC" xref: PMID:17687877 "Europe PMC" xref: PMID:18095657 "Europe PMC" xref: PMID:18249266 "Europe PMC" xref: PMID:18320157 "Europe PMC" xref: PMID:18347649 "Europe PMC" xref: PMID:18408978 "Europe PMC" xref: PMID:18411066 "Europe PMC" xref: PMID:18456322 "Europe PMC" xref: PMID:18513832 "Europe PMC" xref: PMID:18922656 "Europe PMC" xref: PMID:18925476 "Europe PMC" xref: PMID:19280886 "Europe PMC" xref: PMID:19359288 "Europe PMC" xref: PMID:19384566 "Europe PMC" xref: PMID:19458312 "Europe PMC" xref: PMID:19851413 "Europe PMC" xref: PMID:19901811 "Europe PMC" xref: PMID:21600756 "Europe PMC" xref: PMID:21762181 "Europe PMC" xref: PMID:21881875 "Europe PMC" xref: PMID:21967628 "Europe PMC" xref: PMID:22019193 "Europe PMC" xref: PMID:22222864 "Europe PMC" xref: PMID:22261437 "Europe PMC" xref: PMID:22286266 "Europe PMC" xref: PMID:22306018 "Europe PMC" xref: PMID:22331491 "Europe PMC" xref: PMID:22336593 "Europe PMC" xref: Reaxys:1718733 "Reaxys" xref: UM-BBD_compID:c0038 "ChEBI" xref: Wikipedia:Ethanol is_a: CHEBI:23982 ! ethanols is_a: CHEBI:50584 ! alkyl alcohol relationship: has_role CHEBI:35488 ! central nervous system depressant relationship: has_role CHEBI:48218 ! antiseptic drug relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:48354 ! polar solvent relationship: has_role CHEBI:50905 ! teratogenic agent relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:60643 ! NMDA receptor antagonist relationship: has_role CHEBI:64018 ! protein kinase C agonist relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:52092 ! ethoxide [Term] id: CHEBI:16240 name: hydrogen peroxide namespace: chebi_ontology alt_id: CHEBI:13354 alt_id: CHEBI:13355 alt_id: CHEBI:24637 alt_id: CHEBI:44812 alt_id: CHEBI:5586 def: "An inorganic peroxide consisting of two hydroxy groups joined by a covalent oxygen-oxygen single bond." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "34.005" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "34.01468" RELATED MASS [ChEBI] synonym: "[H]OO[H]" RELATED SMILES [ChEBI] synonym: "[OH(OH)]" RELATED [MolBase] synonym: "bis(hydridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrogen dioxide" RELATED [IUPAC] synonym: "dihydrogen peroxide" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrogen(peroxide)" EXACT IUPAC_NAME [IUPAC] synonym: "dioxidane" EXACT IUPAC_NAME [IUPAC] synonym: "H2O2" RELATED [UniProt] synonym: "H2O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "H2O2" RELATED [KEGG_COMPOUND] synonym: "HOOH" RELATED [IUPAC] synonym: "HYDROGEN PEROXIDE" EXACT [PDBeChem] synonym: "Hydrogen peroxide" EXACT [KEGG_COMPOUND] synonym: "hydrogen peroxide" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/H2O2/c1-2/h1-2H" RELATED InChI [ChEBI] synonym: "MHAJPDPJQMAIIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Oxydol" RELATED [KEGG_COMPOUND] synonym: "perhydrol" RELATED [MetaCyc] xref: Beilstein:3587191 "Beilstein" xref: CAS:7722-84-1 "KEGG COMPOUND" xref: colombos:H2O2 xref: Drug_Central:3281 "DrugCentral" xref: Gmelin:509 "Gmelin" xref: HMDB:HMDB03125 xref: KEGG:C00027 xref: KEGG:D00008 xref: MetaCyc:HYDROGEN-PEROXIDE xref: MolBase:932 xref: PDBeChem:PEO xref: PMID:10455187 "Europe PMC" xref: PMID:10557015 "Europe PMC" xref: PMID:10849784 "Europe PMC" xref: PMID:11033421 "Europe PMC" xref: PMID:11105916 "Europe PMC" xref: PMID:11318558 "Europe PMC" xref: PMID:11387393 "Europe PMC" xref: PMID:11809417 "Europe PMC" xref: PMID:11864786 "Europe PMC" xref: PMID:11893576 "Europe PMC" xref: PMID:12867293 "Europe PMC" xref: PMID:12934880 "Europe PMC" xref: PMID:14679422 "Europe PMC" xref: PMID:15028418 "Europe PMC" xref: PMID:15133946 "Europe PMC" xref: PMID:15298493 "Europe PMC" xref: PMID:16337875 "Europe PMC" xref: PMID:16463018 "Europe PMC" xref: PMID:16864869 "Europe PMC" xref: PMID:17020896 "Europe PMC" xref: PMID:17179007 "Europe PMC" xref: PMID:17610934 "Europe PMC" xref: PMID:17948137 "Europe PMC" xref: PMID:18179203 "Europe PMC" xref: PMID:18182702 "Europe PMC" xref: PMID:18306736 "Europe PMC" xref: PMID:18443210 "Europe PMC" xref: PMID:18592736 "Europe PMC" xref: PMID:19107210 "Europe PMC" xref: PMID:19229032 "Europe PMC" xref: PMID:19297450 "Europe PMC" xref: PMID:19509065 "Europe PMC" xref: PMID:26352695 "Europe PMC" xref: PMID:26365231 "Europe PMC" xref: PMID:7548021 "Europe PMC" xref: PMID:7581816 "Europe PMC" xref: PMID:8048546 "Europe PMC" xref: PMID:8375042 "Europe PMC" xref: PMID:8451754 "Europe PMC" xref: PMID:9051670 "Europe PMC" xref: PMID:9100841 "Europe PMC" xref: PMID:9168257 "Europe PMC" xref: PMID:9202721 "Europe PMC" xref: PMID:9558114 "Europe PMC" xref: Reaxys:3587191 "Reaxys" xref: Wikipedia:Hydrogen_peroxide is_a: CHEBI:24837 ! inorganic peroxide is_a: CHEBI:26523 ! reactive oxygen species relationship: has_role CHEBI:132717 ! bleaching agent relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:48219 ! disinfectant relationship: has_role CHEBI:50902 ! genotoxin relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:59163 ! biomarker relationship: has_role CHEBI:63248 ! oxidising agent relationship: has_role CHEBI:63490 ! explosive relationship: has_role CHEBI:65259 ! GABA antagonist relationship: has_role CHEBI:68495 ! apoptosis inducer relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:29192 ! hydrogenperoxide(1-) [Term] id: CHEBI:16243 name: quercetin namespace: chebi_ontology alt_id: CHEBI:11704 alt_id: CHEBI:14991 alt_id: CHEBI:26472 alt_id: CHEBI:45280 alt_id: CHEBI:8696 def: "A pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one" RELATED [ChEBI] synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "3,3',4',5,7-pentahydroxyflavone" RELATED [ChEBI] synonym: "3,5,7,3',4'-PENTAHYDROXYFLAVONE" RELATED [PDBeChem] synonym: "3,5,7,3',4'-Pentahydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "302.043" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "302.23570" RELATED MASS [ChEBI] synonym: "C15H10O7" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H" RELATED InChI [ChEBI] synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O" RELATED SMILES [ChEBI] synonym: "Quercetin" EXACT [KEGG_COMPOUND] synonym: "REFJWTPEDVJJIY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "sophoretin" RELATED [ChEBI] synonym: "xanthaurine" RELATED [ChEBI] xref: Beilstein:317313 "Beilstein" xref: CAS:117-39-5 "ChemIDplus" xref: Drug_Central:3514 "DrugCentral" xref: DrugBank:DB04216 xref: Gmelin:579210 "Gmelin" xref: HMDB:HMDB05794 xref: KEGG:C00389 xref: KNApSAcK:C00004631 xref: LINCS:LSM-4199 xref: LIPID_MAPS_instance:LMPK12110004 "LIPID MAPS" xref: MetaCyc:CPD-520 xref: Patent:KR20120121684 xref: Patent:US2013012577 xref: PDBeChem:QUE xref: PMID:16226777 "Europe PMC" xref: PMID:17015250 "Europe PMC" xref: PMID:17135030 "Europe PMC" xref: PMID:17426744 "Europe PMC" xref: PMID:18096136 "Europe PMC" xref: PMID:18484521 "Europe PMC" xref: PMID:18549926 "Europe PMC" xref: PMID:18564899 "Europe PMC" xref: PMID:18579649 "Europe PMC" xref: PMID:18785622 "Europe PMC" xref: PMID:19461927 "Europe PMC" xref: PMID:22920589 "Europe PMC" xref: PMID:23342112 "Europe PMC" xref: PMID:23359794 "Europe PMC" xref: PMID:27565033 "Europe PMC" xref: PMID:27589790 "Europe PMC" xref: PMID:27591927 "Europe PMC" xref: PMID:27704720 "Europe PMC" xref: Reaxys:317313 "Reaxys" xref: Wikipedia:Quercetin is_a: CHEBI:25883 ! pentahydroxyflavone is_a: CHEBI:52267 ! 7-hydroxyflavonol relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:38161 ! chelator relationship: has_role CHEBI:48578 ! radical scavenger relationship: has_role CHEBI:70770 ! Aurora kinase inhibitor relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76989 ! phytoestrogen relationship: has_role CHEBI:77020 ! EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor relationship: is_conjugate_acid_of CHEBI:57694 ! quercetin-7-olate [Term] id: CHEBI:16277 name: haloacetic acid namespace: chebi_ontology alt_id: CHEBI:14385 alt_id: CHEBI:24467 alt_id: CHEBI:5608 def: "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a halogen atom." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "C2H3O2X" RELATED FORMULA [ChEBI] synonym: "OC(=O)C*" RELATED SMILES [ChEBI] xref: KEGG:C01812 is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:36684 ! organohalogen compound relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: is_conjugate_acid_of CHEBI:85638 ! haloacetate(1-) [Term] id: CHEBI:16284 name: dATP namespace: chebi_ontology alt_id: CHEBI:10491 alt_id: CHEBI:14069 alt_id: CHEBI:19238 alt_id: CHEBI:42290 def: "A purine 2'-deoxyribonucleoside 5'-triphosphate having adenine as the nucleobase." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2'-deoxyadenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "2'-Deoxyadenosine 5'-triphosphate" RELATED [KEGG_COMPOUND] synonym: "2'-deoxyadenosine 5'-triphosphate" RELATED [ChEBI] synonym: "491.001" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "491.18160" RELATED MASS [ChEBI] synonym: "C10H16N5O12P3" RELATED FORMULA [KEGG_COMPOUND] synonym: "dATP" EXACT [KEGG_COMPOUND] synonym: "Deoxyadenosine 5'-triphosphate" RELATED [KEGG_COMPOUND] synonym: "Deoxyadenosine triphosphate" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI] synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1" RELATED SMILES [ChEBI] synonym: "SUYVUBYJARFZHO-RRKCRQDMSA-N" RELATED InChIKey [ChEBI] xref: CAS:1927-31-7 "KEGG COMPOUND" xref: DrugBank:DB03222 xref: KEGG:C00131 is_a: CHEBI:19237 ! 2'-deoxyadenosine 5'-phosphate is_a: CHEBI:37042 ! purine 2'-deoxyribonucleoside 5'-triphosphate relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:495505 ! dATP(3-) [Term] id: CHEBI:16296 name: D-tryptophan namespace: chebi_ontology alt_id: CHEBI:13028 alt_id: CHEBI:21110 alt_id: CHEBI:42157 alt_id: CHEBI:42206 alt_id: CHEBI:42235 alt_id: CHEBI:42297 alt_id: CHEBI:4257 def: "The D-enantiomer of tryptophan." [] subset: 3_STAR synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC] synonym: "(R)-tryptophan" RELATED [ChemIDplus] synonym: "0" RELATED CHARGE [ChEBI] synonym: "204.090" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "204.22526" RELATED MASS [ChEBI] synonym: "C11H12N2O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "D-TRYPTOPHAN" EXACT [PDBeChem] synonym: "D-Tryptophan" EXACT [KEGG_COMPOUND] synonym: "D-tryptophan" EXACT IUPAC_NAME [IUPAC] synonym: "DTR" RELATED [PDBeChem] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1" RELATED InChI [ChEBI] synonym: "N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI] synonym: "QIVBCDIJIAJPQS-SECBINFHSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:86198 "Beilstein" xref: CAS:153-94-6 "KEGG COMPOUND" xref: DrugBank:DB03225 xref: Gmelin:83743 "Gmelin" xref: HMDB:HMDB13609 xref: KEGG:C00525 xref: MetaCyc:D-TRYPTOPHAN xref: PDBeChem:DTR xref: PMID:21560237 "Europe PMC" xref: PMID:22156410 "Europe PMC" xref: PMID:22336999 "Europe PMC" xref: PMID:24097941 "Europe PMC" xref: Reaxys:86198 "Reaxys" xref: YMDB:YMDB00998 is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:27897 ! tryptophan relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_conjugate_acid_of CHEBI:32716 ! D-tryptophanate relationship: is_conjugate_base_of CHEBI:32717 ! D-tryptophanium relationship: is_enantiomer_of CHEBI:16828 ! L-tryptophan relationship: is_tautomer_of CHEBI:57719 ! D-tryptophan zwitterion [Term] id: CHEBI:16301 name: nitrite namespace: chebi_ontology alt_id: CHEBI:14658 alt_id: CHEBI:44396 alt_id: CHEBI:7585 def: "The nitrogen oxoanion formed by loss of a proton from nitrous acid." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "45.993" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "46.00554" RELATED MASS [ChEBI] synonym: "[NO2](-)" RELATED [IUPAC] synonym: "[O-]N=O" RELATED SMILES [ChEBI] synonym: "dioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "dioxonitrate(III)" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1" RELATED InChI [ChEBI] synonym: "IOVCWXUNBOPUCH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "Nitrit" RELATED [ChEBI] synonym: "Nitrite" EXACT [KEGG_COMPOUND] synonym: "nitrite" EXACT [UniProt] synonym: "nitrite" EXACT IUPAC_NAME [IUPAC] synonym: "nitrite anion" RELATED [ChemIDplus] synonym: "NITRITE ION" RELATED [PDBeChem] synonym: "nitrite(1-)" RELATED [ChemIDplus] synonym: "nitrous acid, ion(1-)" RELATED [ChemIDplus] synonym: "NO2" RELATED [ChEBI] synonym: "NO2" RELATED FORMULA [ChEBI] synonym: "NO2(-)" RELATED [IUPAC] xref: CAS:14797-65-0 "NIST Chemistry WebBook" xref: colombos:NO2 xref: Gmelin:977 "Gmelin" xref: KEGG:C00088 xref: PDBeChem:NO2 xref: Wikipedia:Nitrite is_a: CHEBI:33458 ! nitrogen oxoanion is_a: CHEBI:62764 ! reactive nitrogen species is_a: CHEBI:79389 ! monovalent inorganic anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:25567 ! nitrous acid [Term] id: CHEBI:16335 name: adenosine namespace: chebi_ontology alt_id: CHEBI:13734 alt_id: CHEBI:22237 alt_id: CHEBI:2472 alt_id: CHEBI:40558 alt_id: CHEBI:40825 alt_id: CHEBI:40906 def: "A ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond." [] subset: 3_STAR synonym: "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol" RELATED [DrugBank] synonym: "0" RELATED CHARGE [ChEBI] synonym: "267.097" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "267.24152" RELATED MASS [ChEBI] synonym: "6-Amino-9-beta-D-ribofuranosyl-9H-purine" RELATED [ChemIDplus] synonym: "9-beta-D-Ribofuranosidoadenine" RELATED [ChemIDplus] synonym: "9-beta-D-Ribofuranosyl-9H-purin-6-amine" RELATED [ChemIDplus] synonym: "9-beta-D-ribofuranosyl-9H-purin-6-amine" RELATED [ChEBI] synonym: "Ade-Rib" RELATED [CBN] synonym: "Adenine Deoxyribonucleoside" RELATED [DrugBank] synonym: "Adenocard" RELATED BRAND_NAME [DrugBank] synonym: "Adenocor" RELATED BRAND_NAME [DrugBank] synonym: "Adenoscan" RELATED BRAND_NAME [DrugBank] synonym: "Adenosin" RELATED [ChEBI] synonym: "ADENOSINE" EXACT [PDBeChem] synonym: "Adenosine" EXACT [KEGG_COMPOUND] synonym: "adenosine" EXACT IUPAC_NAME [IUPAC] synonym: "adenosine" EXACT [UniProt] synonym: "Adenyldeoxyriboside" RELATED [DrugBank] synonym: "Ado" RELATED [CBN] synonym: "beta-D-Adenosine" RELATED [ChemIDplus] synonym: "C10H13N5O4" RELATED FORMULA [KEGG_COMPOUND] synonym: "Deoxyadenosine" RELATED [DrugBank] synonym: "Desoxyadenosine" RELATED [DrugBank] synonym: "InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI] synonym: "OIRDTQYFTABQOQ-KQYNXXCUSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:93029 "Beilstein" xref: CAS:58-61-7 "NIST Chemistry WebBook" xref: Drug_Central:90 "DrugCentral" xref: DrugBank:DB00640 xref: ECMDB:ECMDB00050 xref: Gmelin:53385 "Gmelin" xref: HMDB:HMDB00050 xref: KEGG:C00212 xref: KEGG:D00045 xref: KNApSAcK:C00007444 xref: LINCS:LSM-28568 xref: MetaCyc:ADENOSINE xref: PDBeChem:ADN xref: PMID:11213237 "Europe PMC" xref: PMID:11820865 "Europe PMC" xref: PMID:11978011 "Europe PMC" xref: PMID:16183671 "Europe PMC" xref: PMID:16917093 "Europe PMC" xref: PMID:17190852 "Europe PMC" xref: PMID:18000974 "Europe PMC" xref: PMID:323854 "Europe PMC" xref: Reaxys:93029 "Reaxys" xref: Wikipedia:Adenosine xref: YMDB:YMDB00058 is_a: CHEBI:22260 ! adenosines relationship: has_role CHEBI:35480 ! analgesic relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38070 ! anti-arrhythmia drug relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite [Term] id: CHEBI:16359 name: cholic acid namespace: chebi_ontology alt_id: CHEBI:1694 alt_id: CHEBI:20223 alt_id: CHEBI:23210 alt_id: CHEBI:41494 def: "A bile acid that is 5beta-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12." [] subset: 3_STAR synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid" RELATED [NIST_Chemistry_WebBook] synonym: "0" RELATED CHARGE [ChEBI] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate" RELATED [KEGG_COMPOUND] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid" RELATED [KEGG_COMPOUND] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid" RELATED [NIST_Chemistry_WebBook] synonym: "408.288" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "408.57140" RELATED MASS [ChEBI] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI] synonym: "BHQCQFFYRZLCQQ-OELDTZBJSA-N" RELATED InChIKey [ChEBI] synonym: "C24H40O5" RELATED FORMULA [KEGG_COMPOUND] synonym: "CHOLIC ACID" EXACT [PDBeChem] synonym: "Cholic acid" EXACT [KEGG_COMPOUND] synonym: "Cholsaeure" RELATED [ChEBI] synonym: "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI] xref: Beilstein:2822009 "ChemIDplus" xref: CAS:81-25-4 "ChemIDplus" xref: colombos:CHOLIC_ACID xref: Drug_Central:3096 "DrugCentral" xref: DrugBank:DB02659 xref: HMDB:HMDB00619 xref: KEGG:C00695 xref: LINCS:LSM-5541 xref: LIPID_MAPS_instance:LMST04010001 "LIPID MAPS" xref: MetaCyc:CHOLATE xref: PDBeChem:CHD xref: PMID:22770225 "Europe PMC" xref: Reaxys:2822009 "Reaxys" xref: Wikipedia:Cholic_Acid is_a: CHEBI:131620 ! C24-steroid is_a: CHEBI:27114 ! trihydroxy-5beta-cholanic acid is_a: CHEBI:3098 ! bile acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:29747 ! cholate [Term] id: CHEBI:16375 name: D-cysteine namespace: chebi_ontology alt_id: CHEBI:12919 alt_id: CHEBI:20921 alt_id: CHEBI:4111 alt_id: CHEBI:41887 def: "An optically active form of cysteine having D-configuration." [] subset: 3_STAR synonym: "(2S)-2-amino-3-mercaptopropanoic acid" RELATED [JCBN] synonym: "(2S)-2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC] synonym: "(S)-2-amino-3-mercaptopropanoic acid" RELATED [ChEBI] synonym: "0" RELATED CHARGE [ChEBI] synonym: "121.020" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "121.15922" RELATED MASS [ChEBI] synonym: "C3H7NO2S" RELATED FORMULA [KEGG_COMPOUND] synonym: "D-Amino-3-mercaptopropionic acid" RELATED [KEGG_COMPOUND] synonym: "D-Cystein" RELATED [ChEBI] synonym: "D-CYSTEINE" EXACT [PDBeChem] synonym: "D-Cysteine" EXACT [KEGG_COMPOUND] synonym: "D-cysteine" EXACT IUPAC_NAME [IUPAC] synonym: "D-Zystein" RELATED [ChEBI] synonym: "DCY" RELATED [PDBeChem] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1" RELATED InChI [ChEBI] synonym: "N[C@H](CS)C(O)=O" RELATED SMILES [ChEBI] synonym: "XUJNEKJLAYXESH-UWTATZPHSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1721407 "Beilstein" xref: CAS:921-01-7 "KEGG COMPOUND" xref: DrugBank:DB03201 xref: ECMDB:ECMDB03417 xref: Gmelin:363236 "Gmelin" xref: HMDB:HMDB03417 xref: KEGG:C00793 xref: KNApSAcK:C00007323 xref: PDBeChem:DCY xref: PMID:13761469 "Europe PMC" xref: PMID:23340406 "Europe PMC" xref: PMID:24800864 "Europe PMC" xref: Reaxys:1721407 "Reaxys" xref: YMDB:YMDB00913 is_a: CHEBI:15356 ! cysteine is_a: CHEBI:16733 ! D-alpha-amino acid relationship: is_conjugate_acid_of CHEBI:32449 ! D-cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32451 ! D-cysteinium relationship: is_enantiomer_of CHEBI:17561 ! L-cysteine relationship: is_tautomer_of CHEBI:35236 ! D-cysteine zwitterion [Term] id: CHEBI:16381 name: 2'-deoxyribonucleoside 5'-triphosphate namespace: chebi_ontology alt_id: CHEBI:14121 alt_id: CHEBI:37072 alt_id: CHEBI:4426 subset: 1_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2'-deoxynucleoside 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "2'-deoxyribonucleoside 5'-triphosphates" RELATED [ChEBI] synonym: "356.954" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "357.06290" RELATED MASS [ChEBI] synonym: "C5H12O12P3R" RELATED FORMULA [ChEBI] synonym: "Deoxynucleoside triphosphate" RELATED [KEGG_COMPOUND] synonym: "O[C@H]1C[C@H]([*])O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O" RELATED SMILES [ChEBI] xref: KEGG:C00677 is_a: CHEBI:37016 ! 2'-deoxyribonucleoside 5'-phosphate relationship: is_conjugate_acid_of CHEBI:61560 ! 2'-deoxyribonucleoside 5'-triphosphate(4-) [Term] id: CHEBI:16398 name: D-threonine namespace: chebi_ontology alt_id: CHEBI:13027 alt_id: CHEBI:21107 alt_id: CHEBI:42146 alt_id: CHEBI:42196 alt_id: CHEBI:42224 alt_id: CHEBI:4254 alt_id: CHEBI:45935 alt_id: CHEBI:45990 def: "An optically active form of threonine having D-configuration." [] subset: 3_STAR synonym: "(2R,3S)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "119.058" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "119.11920" RELATED MASS [ChEBI] synonym: "AYFVYJQAPQTCCC-STHAYSLISA-N" RELATED InChIKey [ChEBI] synonym: "C4H9NO3" RELATED FORMULA [KEGG_COMPOUND] synonym: "C[C@H](O)[C@@H](N)C(O)=O" RELATED SMILES [ChEBI] synonym: "D-2-Amino-3-hydroxybutyric acid" RELATED [KEGG_COMPOUND] synonym: "D-2-Amino-3-hydroxybutyric acid" RELATED [HMDB] synonym: "D-Threonin" RELATED [ChEBI] synonym: "D-THREONINE" EXACT [PDBeChem] synonym: "D-Threonine" EXACT [KEGG_COMPOUND] synonym: "D-threonine" EXACT IUPAC_NAME [IUPAC] synonym: "DTH" RELATED [PDBeChem] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1" RELATED InChI [ChEBI] xref: Beilstein:1721643 "ChemIDplus" xref: Beilstein:4656043 "Beilstein" xref: CAS:632-20-2 "KEGG COMPOUND" xref: DrugBank:DB03700 xref: ECMDB:ECMDB21519 xref: Gmelin:874136 "Gmelin" xref: HMDB:HMDB13775 xref: KEGG:C00820 xref: PDBeChem:DTH xref: PMID:15375647 "Europe PMC" xref: PMID:17081141 "Europe PMC" xref: PMID:22176976 "Europe PMC" xref: Reaxys:1721643 "Reaxys" xref: YMDB:YMDB00802 is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:26986 ! threonine relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: is_conjugate_acid_of CHEBI:32827 ! D-threoninate relationship: is_conjugate_base_of CHEBI:32828 ! D-threoninium relationship: is_enantiomer_of CHEBI:16857 ! L-threonine relationship: is_tautomer_of CHEBI:57757 ! D-threonine zwitterion [Term] id: CHEBI:16411 name: indole-3-acetic acid namespace: chebi_ontology alt_id: CHEBI:24802 alt_id: CHEBI:5905 def: "A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1H-indol-3-yl group." [] subset: 3_STAR synonym: "(Indol-3-yl)acetate" RELATED [KEGG_COMPOUND] synonym: "(indol-3-yl)acetic acid" RELATED [UniProt] synonym: "0" RELATED CHARGE [ChEBI] synonym: "175.063" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "175.18400" RELATED MASS [ChEBI] synonym: "1H-indol-3-ylacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-(indol-3-yl)ethanoic acid" RELATED [ChEBI] synonym: "3-Indolylessigsaeure" RELATED [ChEBI] synonym: "C10H9NO2" RELATED FORMULA [ChEBI] synonym: "heteroauxin" RELATED [NIST_Chemistry_WebBook] synonym: "IAA" RELATED [NIST_Chemistry_WebBook] synonym: "IAA" RELATED [KEGG_COMPOUND] synonym: "IES" RELATED [ChEBI] synonym: "InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)" RELATED InChI [ChEBI] synonym: "Indole-3-acetic acid" EXACT [KEGG_COMPOUND] synonym: "Indoleacetic acid" RELATED [KEGG_COMPOUND] synonym: "OC(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI] synonym: "SEOVTRFCIGRIMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:143358 "Beilstein" xref: CAS:87-51-4 "KEGG COMPOUND" xref: colombos:IAA xref: DrugBank:DB07950 xref: Gmelin:143197 "Gmelin" xref: HMDB:HMDB00197 xref: KEGG:C00954 xref: KNApSAcK:C00000100 xref: PDBeChem:IAC xref: PMID:13610897 "Europe PMC" xref: PMID:23545355 "Europe PMC" xref: PMID:24285754 "Europe PMC" xref: Reaxys:143358 "Reaxys" xref: Wikipedia:Indole-3-acetic_acid is_a: CHEBI:24803 ! indole-3-acetic acids is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_role CHEBI:22676 ! auxin relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:30854 ! indole-3-acetate [Term] id: CHEBI:16449 name: alanine namespace: chebi_ontology alt_id: CHEBI:13748 alt_id: CHEBI:22277 alt_id: CHEBI:2539 def: "An alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2-Aminopropanoic acid" RELATED [KEGG_COMPOUND] synonym: "2-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-Aminopropionic acid" RELATED [KEGG_COMPOUND] synonym: "89.048" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "89.09322" RELATED MASS [ChEBI] synonym: "A" RELATED [ChEBI] synonym: "ALA" RELATED [ChEBI] synonym: "Alanin" RELATED [ChEBI] synonym: "alanina" RELATED [ChEBI] synonym: "Alanine" EXACT [KEGG_COMPOUND] synonym: "alanine" EXACT [UniProt] synonym: "alanine" EXACT IUPAC_NAME [IUPAC] synonym: "C3H7NO2" RELATED FORMULA [KEGG_COMPOUND] synonym: "CC(N)C(O)=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)" RELATED InChI [ChEBI] synonym: "QNAYBMKLOCPYGJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:635807 "Beilstein" xref: CAS:302-72-7 "KEGG COMPOUND" xref: colombos:ALANINE xref: Drug_Central:4306 "DrugCentral" xref: Gmelin:2449 "Gmelin" xref: KEGG:C01401 xref: PMID:17439666 "Europe PMC" xref: PMID:22264337 "Europe PMC" xref: Reaxys:635807 "Reaxys" xref: Wikipedia:Alanine is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32439 ! alaninate relationship: is_conjugate_base_of CHEBI:32440 ! alaninium relationship: is_tautomer_of CHEBI:66916 ! alanine zwitterion [Term] id: CHEBI:16454 name: pantothenate namespace: chebi_ontology alt_id: CHEBI:14739 alt_id: CHEBI:25846 def: "A monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "218.103" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "218.22700" RELATED MASS [ChEBI] synonym: "3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "C9H16NO5" RELATED FORMULA [ChEBI] synonym: "CC(C)(CO)C(O)C(=O)NCCC([O-])=O" RELATED SMILES [ChEBI] synonym: "GHOKWGTUZJEAQD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1" RELATED InChI [ChEBI] synonym: "N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alaninate" RELATED [ChEBI] synonym: "pantothenate" EXACT [UniProt] xref: PMID:21463532 "Europe PMC" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_base_of CHEBI:7916 ! pantothenic acid [Term] id: CHEBI:16467 name: L-arginine namespace: chebi_ontology alt_id: CHEBI:13077 alt_id: CHEBI:21235 alt_id: CHEBI:42927 alt_id: CHEBI:6185 def: "An L-alpha-amino acid that is the L-isomer of arginine." [] subset: 3_STAR synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC] synonym: "(2S)-2-amino-5-guanidinopentanoic acid" RELATED [JCBN] synonym: "(S)-2-amino-5-guanidinopentanoic acid" RELATED [ChEBI] synonym: "(S)-2-Amino-5-guanidinovaleric acid" RELATED [KEGG_COMPOUND] synonym: "0" RELATED CHARGE [ChEBI] synonym: "174.112" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "174.20100" RELATED MASS [ChEBI] synonym: "Arg" RELATED [DrugBank] synonym: "arginine" RELATED INN [KEGG_DRUG] synonym: "C6H14N4O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1" RELATED InChI [ChEBI] synonym: "L-(+)-arginine" RELATED [NIST_Chemistry_WebBook] synonym: "L-Arg" RELATED [DrugBank] synonym: "L-Arginin" RELATED [ChEBI] synonym: "L-Arginine" EXACT [KEGG_COMPOUND] synonym: "L-arginine" EXACT IUPAC_NAME [IUPAC] synonym: "N[C@@H](CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI] synonym: "ODKSFYDXXFIFQN-BYPYZUCNSA-N" RELATED InChIKey [ChEBI] synonym: "R" RELATED [MetaCyc] xref: Beilstein:1725413 "ChemIDplus" xref: CAS:74-79-3 "ChemIDplus" xref: Drug_Central:1549 "DrugCentral" xref: DrugBank:DB00125 xref: ECMDB:ECMDB00517 xref: Gmelin:83283 "Gmelin" xref: HMDB:HMDB00517 xref: KEGG:C00062 xref: KEGG:D02982 xref: KNApSAcK:C00001340 xref: MetaCyc:ARG xref: PDBeChem:ARG xref: PDBeChem:GND xref: PMID:10848923 "Europe PMC" xref: PMID:11139824 "Europe PMC" xref: PMID:11300497 "Europe PMC" xref: PMID:11898853 "Europe PMC" xref: PMID:12812828 "Europe PMC" xref: PMID:15016745 "Europe PMC" xref: PMID:15465805 "Europe PMC" xref: PMID:16056256 "Europe PMC" xref: PMID:16416365 "Europe PMC" xref: PMID:17168727 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:19030957 "Europe PMC" xref: PMID:21600268 "Europe PMC" xref: PMID:21814794 "Europe PMC" xref: PMID:22179117 "Europe PMC" xref: PMID:22243793 "Europe PMC" xref: PMID:22251130 "Europe PMC" xref: PMID:22361732 "Europe PMC" xref: PMID:22425811 "Europe PMC" xref: PMID:22428068 "Europe PMC" xref: PMID:22439203 "Europe PMC" xref: PMID:22553931 "Europe PMC" xref: PMID:22619480 "Europe PMC" xref: PMID:22626826 "Europe PMC" xref: PMID:22652429 "Europe PMC" xref: PMID:22667467 "Europe PMC" xref: PMID:22709481 "Europe PMC" xref: PMID:8070089 "Europe PMC" xref: Reaxys:1725413 "Reaxys" xref: Wikipedia:L-arginine xref: YMDB:YMDB00592 is_a: CHEBI:24318 ! glutamine family amino acid is_a: CHEBI:29016 ! arginine relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:59163 ! biomarker relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:32681 ! L-argininate relationship: is_conjugate_base_of CHEBI:32682 ! L-argininium(1+) relationship: is_enantiomer_of CHEBI:15816 ! D-arginine [Term] id: CHEBI:16480 name: nitric oxide namespace: chebi_ontology alt_id: CHEBI:14657 alt_id: CHEBI:25546 alt_id: CHEBI:44452 alt_id: CHEBI:7583 def: "A nitrogen oxide which is a free radical, each molecule of which consists of one nitrogen and one oxygen atom." [] subset: 3_STAR synonym: "(.)NO" RELATED [ChEBI] synonym: "(NO)(.)" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "29.998" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "30.00614" RELATED MASS [ChEBI] synonym: "[N]=O" RELATED SMILES [ChEBI] synonym: "[NO]" RELATED [MolBase] synonym: "EDRF" RELATED [ChEBI] synonym: "endothelium-derived relaxing factor" RELATED [ChEBI] synonym: "InChI=1S/NO/c1-2" RELATED InChI [ChEBI] synonym: "mononitrogen monoxide" RELATED [ChemIDplus] synonym: "monoxido de nitrogeno" RELATED [ChEBI] synonym: "monoxyde d'azote" RELATED [ChEBI] synonym: "MWUXSHHQAYIFBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Nitric oxide" EXACT [KEGG_COMPOUND] synonym: "nitric oxide" EXACT [UniProt] synonym: "nitrogen monooxide" RELATED [IUPAC] synonym: "Nitrogen monoxide" RELATED [KEGG_COMPOUND] synonym: "nitrogen monoxide" RELATED [IUPAC] synonym: "nitrosyl" RELATED [IUPAC] synonym: "NO" RELATED [KEGG_COMPOUND] synonym: "NO" RELATED FORMULA [KEGG_COMPOUND] synonym: "NO(.)" RELATED [IUPAC] synonym: "oxido de nitrogeno(II)" RELATED [ChEBI] synonym: "oxido nitrico" RELATED [ChEBI] synonym: "oxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC] synonym: "oxoazanyl" EXACT IUPAC_NAME [IUPAC] synonym: "oxyde azotique" RELATED [ChEBI] synonym: "oxyde nitrique" RELATED [ChEBI] synonym: "Stickstoff(II)-oxid" RELATED [ChEBI] synonym: "Stickstoffmonoxid" RELATED [ChEBI] xref: CAS:10102-43-9 "NIST Chemistry WebBook" xref: DrugBank:DB00435 xref: Gmelin:451 "Gmelin" xref: KEGG:C00533 xref: KEGG:D00074 xref: MolBase:943 xref: PDBeChem:NO xref: Reaxys:3587257 "Reaxys" xref: Wikipedia:Nitric_oxide is_a: CHEBI:26523 ! reactive oxygen species is_a: CHEBI:35196 ! nitrogen oxide is_a: CHEBI:36871 ! inorganic radical is_a: CHEBI:62764 ! reactive nitrogen species relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:35523 ! bronchodilator agent relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:48578 ! radical scavenger relationship: has_role CHEBI:62488 ! signalling molecule relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:16498 name: N-acylneuraminic acid namespace: chebi_ontology alt_id: CHEBI:12485 alt_id: CHEBI:21664 alt_id: CHEBI:7240 def: "Any neuraminic acid carrying an N-acyl substituent." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "294.083" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "294.23530" RELATED MASS [ChEBI] synonym: "5-alkanamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC([*])=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI] synonym: "C10H16NO9R" RELATED FORMULA [ChEBI] synonym: "N-Acylneuraminate" RELATED [KEGG_COMPOUND] synonym: "N-acylneuraminic acids" RELATED [ChEBI] xref: KEGG:C00591 is_a: CHEBI:26667 ! sialic acid relationship: is_conjugate_acid_of CHEBI:60073 ! N-acylneuraminate [Term] id: CHEBI:16516 name: 2'-deoxyribonucleoside triphosphate namespace: chebi_ontology alt_id: CHEBI:11397 alt_id: CHEBI:19258 alt_id: CHEBI:839 subset: 3_STAR synonym: "2'-Deoxyribonucleoside triphosphate" EXACT [KEGG_COMPOUND] synonym: "2'-deoxyribonucleoside triphosphate" EXACT [UniProt] synonym: "2'-deoxyribonucleoside triphosphates" RELATED [ChEBI] synonym: "C5H12O12P3R" RELATED FORMULA [KEGG_COMPOUND] xref: KEGG:C04283 is_a: CHEBI:17326 ! nucleoside triphosphate [Term] id: CHEBI:16523 name: D-serine namespace: chebi_ontology alt_id: CHEBI:13019 alt_id: CHEBI:143888 alt_id: CHEBI:21090 alt_id: CHEBI:42262 alt_id: CHEBI:4245 def: "The R-enantiomer of serine." [] subset: 3_STAR synonym: "(2R)-2-amino-3-hydroxypropanoic acid" RELATED [IUPAC] synonym: "(R)-2-Amino-3-hydroxy-propionic acid" RELATED [ChEMBL] synonym: "(R)-2-amino-3-hydroxypropanoic acid" RELATED [ChEBI] synonym: "0" RELATED CHARGE [ChEBI] synonym: "105.043" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "105.09262" RELATED MASS [ChEBI] synonym: "C3H7NO3" RELATED FORMULA [KEGG_COMPOUND] synonym: "D-Serin" RELATED [ChEBI] synonym: "D-SERINE" EXACT [PDBeChem] synonym: "D-Serine" EXACT [KEGG_COMPOUND] synonym: "D-serine" EXACT IUPAC_NAME [IUPAC] synonym: "DSN" RELATED [PDBeChem] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI] synonym: "MTCFGRXMJLQNBG-UWTATZPHSA-N" RELATED InChIKey [ChEBI] synonym: "N[C@H](CO)C(O)=O" RELATED SMILES [ChEBI] xref: Beilstein:1721403 "Beilstein" xref: CAS:312-84-5 "KEGG COMPOUND" xref: DrugBank:DB03929 xref: ECMDB:ECMDB03406 xref: Gmelin:1041392 "Gmelin" xref: HMDB:HMDB03406 xref: KEGG:C00740 xref: MetaCyc:D-SERINE xref: PDBeChem:DSN xref: PMID:11864625 "Europe PMC" xref: PMID:12850593 "Europe PMC" xref: PMID:19212759 "Europe PMC" xref: PMID:19217074 "Europe PMC" xref: PMID:21295046 "Europe PMC" xref: PMID:21914633 "Europe PMC" xref: PMID:21956571 "Europe PMC" xref: PMID:22117694 "Europe PMC" xref: PMID:22128843 "Europe PMC" xref: PMID:22266400 "Europe PMC" xref: PMID:22280157 "Europe PMC" xref: PMID:22362148 "Europe PMC" xref: PMID:22369458 "Europe PMC" xref: PMID:22445805 "Europe PMC" xref: PMID:22465696 "Europe PMC" xref: PMID:22486999 "Europe PMC" xref: Reaxys:1721403 "Reaxys" xref: YMDB:YMDB00284 is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:17822 ! serine relationship: has_role CHEBI:64571 ! NMDA receptor agonist relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:32840 ! D-serinate relationship: is_conjugate_base_of CHEBI:32841 ! D-serinium relationship: is_enantiomer_of CHEBI:17115 ! L-serine relationship: is_tautomer_of CHEBI:35247 ! D-serine zwitterion [Term] id: CHEBI:16526 name: carbon dioxide namespace: chebi_ontology alt_id: CHEBI:13282 alt_id: CHEBI:13283 alt_id: CHEBI:13284 alt_id: CHEBI:13285 alt_id: CHEBI:23011 alt_id: CHEBI:3283 alt_id: CHEBI:48829 def: "A one-carbon compound with formula CO2 in which the carbon is attached to each oxygen atom by a double bond. A colourless, odourless gas under normal conditions, it is produced during respiration by all animals, fungi and microorganisms that depend directly or indirectly on living or decaying plants for food." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "43.990" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "44.00950" RELATED MASS [ChEBI] synonym: "[CO2]" RELATED [MolBase] synonym: "CARBON DIOXIDE" EXACT [PDBeChem] synonym: "Carbon dioxide" EXACT [KEGG_COMPOUND] synonym: "carbon dioxide" EXACT IUPAC_NAME [IUPAC] synonym: "carbonic anhydride" RELATED [UM-BBD] synonym: "CO2" RELATED [UniProt] synonym: "CO2" RELATED FORMULA [KEGG_COMPOUND] synonym: "CO2" RELATED [KEGG_COMPOUND] synonym: "CURLTUGMZLYLDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "dioxidocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "E 290" RELATED [ChEBI] synonym: "E-290" RELATED [ChEBI] synonym: "E290" RELATED [ChEBI] synonym: "InChI=1S/CO2/c2-1-3" RELATED InChI [ChEBI] synonym: "O=C=O" RELATED SMILES [ChEBI] synonym: "R-744" RELATED [ChEBI] xref: Beilstein:1900390 "Beilstein" xref: CAS:124-38-9 "KEGG COMPOUND" xref: colombos:CO2 xref: Drug_Central:4256 "DrugCentral" xref: Gmelin:989 "Gmelin" xref: HMDB:HMDB01967 xref: KEGG:C00011 xref: KEGG:D00004 xref: MetaCyc:CARBON-DIOXIDE xref: MolBase:752 xref: PDBeChem:CO2 xref: PMID:10826146 "Europe PMC" xref: PMID:11094503 "Europe PMC" xref: PMID:11584085 "Europe PMC" xref: PMID:11802652 "Europe PMC" xref: PMID:14639145 "Europe PMC" xref: PMID:15050588 "Europe PMC" xref: PMID:16591971 "Europe PMC" xref: PMID:16656478 "Europe PMC" xref: PMID:16659660 "Europe PMC" xref: PMID:17190796 "Europe PMC" xref: PMID:17448243 "Europe PMC" xref: PMID:17878298 "Europe PMC" xref: PMID:17884085 "Europe PMC" xref: PMID:19043767 "Europe PMC" xref: PMID:19259576 "Europe PMC" xref: PMID:19854893 "Europe PMC" xref: PMID:23384758 "Europe PMC" xref: PMID:23828359 "Europe PMC" xref: PMID:24258718 "Europe PMC" xref: PMID:8482095 "Europe PMC" xref: PMID:8818713 "Europe PMC" xref: PMID:8869828 "Europe PMC" xref: PMID:9611769 "Europe PMC" xref: PMID:9730350 "Europe PMC" xref: Reaxys:1900390 "Reaxys" xref: UM-BBD_compID:c0131 "UM-BBD" xref: Wikipedia:Carbon_dioxide is_a: CHEBI:23014 ! carbon oxide is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:35620 ! vasodilator agent relationship: has_role CHEBI:38867 ! anaesthetic relationship: has_role CHEBI:46787 ! solvent relationship: has_role CHEBI:48706 ! antagonist relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76413 ! greenhouse gas relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:77974 ! food packaging gas relationship: has_role CHEBI:78017 ! food propellant relationship: has_role CHEBI:78433 ! refrigerant [Term] id: CHEBI:16537 name: galactarate(2-) namespace: chebi_ontology alt_id: CHEBI:12929 alt_id: CHEBI:14285 alt_id: CHEBI:20944 alt_id: CHEBI:24135 def: "A dicarboxylic acid dianion that is the conjugate base of galactarate(1-)." [] subset: 3_STAR synonym: "(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "-2" RELATED CHARGE [ChEBI] synonym: "208.022" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "208.12292" RELATED MASS [ChEBI] synonym: "C6H8O8" RELATED FORMULA [ChEBI] synonym: "DSLZVSRJTYRBFB-DUHBMQHGSA-L" RELATED InChIKey [ChEBI] synonym: "galactarate" RELATED [UniProt] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4-" RELATED InChI [ChEBI] synonym: "meso-galactarate" EXACT IUPAC_NAME [IUPAC] synonym: "O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI] xref: Beilstein:3909240 "Beilstein" xref: Gmelin:1065131 "Gmelin" xref: MetaCyc:D-GALACTARATE xref: Reaxys:3909240 "Reaxys" is_a: CHEBI:28965 ! dicarboxylic acid dianion is_a: CHEBI:48871 ! galactaric acid anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:35390 ! galactarate(1-) [Term] id: CHEBI:16551 name: alpha,alpha-trehalose namespace: chebi_ontology alt_id: CHEBI:10202 alt_id: CHEBI:12281 alt_id: CHEBI:12284 alt_id: CHEBI:12287 alt_id: CHEBI:15251 alt_id: CHEBI:22365 alt_id: CHEBI:46211 def: "A trehalose in which both glucose residues have alpha-configuration at the anomeric carbon." [] subset: 3_STAR synonym: "(Glc)2" RELATED [KEGG_GLYCAN] synonym: "0" RELATED CHARGE [ChEBI] synonym: "342.116" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "342.29648" RELATED MASS [ChEBI] synonym: "alpha,alpha'-Trehalose" RELATED [KEGG_COMPOUND] synonym: "alpha,alpha-Trehalose" EXACT [KEGG_COMPOUND] synonym: "alpha,alpha-trehalose" EXACT [UniProt] synonym: "alpha-D-Glcp-(1<->1)-alpha-D-Glcp" RELATED [JCBN] synonym: "alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-D-glucopyranosyl-alpha-D-glucopyranoside" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-D-Trehalose" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-trehalose" RELATED [NIST_Chemistry_WebBook] synonym: "C12H22O11" RELATED FORMULA [KEGG_COMPOUND] synonym: "D-(+)-trehalose" RELATED [NIST_Chemistry_WebBook] synonym: "ergot sugar" RELATED [NIST_Chemistry_WebBook] synonym: "HDTRYLNUVZCQOY-LIZSDCNHSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI] synonym: "mycose" RELATED [NIST_Chemistry_WebBook] synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI] synonym: "TREHALOSE" RELATED [PDBeChem] synonym: "Trehalose" RELATED [KEGG_COMPOUND] xref: Beilstein:1292766 "Beilstein" xref: CAS:99-20-7 "NIST Chemistry WebBook" xref: Gmelin:2145829 "Gmelin" xref: HMDB:HMDB00975 xref: KEGG:C01083 xref: KEGG:G00293 xref: KNApSAcK:C00001152 xref: LINCS:LSM-37121 xref: MetaCyc:TREHALOSE xref: PDBeChem:TRE xref: PMID:17439666 "Europe PMC" xref: Reaxys:1292766 "Reaxys" xref: Wikipedia:Trehalose is_a: CHEBI:27082 ! trehalose is_a: CHEBI:27084 ! trehalose phosphate relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:16567 name: anthranilate namespace: chebi_ontology alt_id: CHEBI:13841 alt_id: CHEBI:22575 def: "An aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "136.040" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "136.12808" RELATED MASS [ChEBI] synonym: "2-aminobenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "anthranilate" EXACT [UniProt] synonym: "C7H6NO2" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1" RELATED InChI [ChEBI] synonym: "Nc1ccccc1C([O-])=O" RELATED SMILES [ChEBI] synonym: "RWZYAGGXGHYGMB-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:3904977 "Beilstein" xref: Gmelin:131077 "Gmelin" xref: HMDB:HMDB01123 xref: KEGG:C00108 "ChEBI" xref: MetaCyc:ANTHRANILATE xref: Reaxys:3904977 "Reaxys" xref: UM-BBD_compID:c0345 "ChEBI" is_a: CHEBI:22494 ! aminobenzoate relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30754 ! anthranilic acid [Term] id: CHEBI:16610 name: spermidine namespace: chebi_ontology alt_id: CHEBI:15095 alt_id: CHEBI:15097 alt_id: CHEBI:26732 alt_id: CHEBI:26733 alt_id: CHEBI:45647 alt_id: CHEBI:9218 def: "A triamine that is the 1,5,10-triaza derivative of decane." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,5,10-triazadecane" RELATED [ChemIDplus] synonym: "145.158" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "145.24598" RELATED MASS [ChEBI] synonym: "4-azaoctamethylenediamine" RELATED [ChemIDplus] synonym: "4-azaoctane-1,8-diamine" RELATED [IUBMB] synonym: "ATHGHQPFGPMSJY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "C7H19N3" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2" RELATED InChI [ChEBI] synonym: "N-(3-Aminopropyl)-1,4-butane-diamine" RELATED [KEGG_COMPOUND] synonym: "N-(3-aminopropyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "NCCCCNCCCN" RELATED SMILES [ChEBI] synonym: "Spermidin" RELATED [ChEBI] synonym: "SPERMIDINE" EXACT [PDBeChem] synonym: "Spermidine" EXACT [KEGG_COMPOUND] xref: Beilstein:1698591 "ChemIDplus" xref: CAS:124-20-9 "KEGG COMPOUND" xref: DrugBank:DB03566 xref: Gmelin:454510 "Gmelin" xref: HMDB:HMDB01257 xref: KEGG:C00315 xref: KNApSAcK:C00001431 xref: LINCS:LSM-37075 xref: MetaCyc:SPERMIDINE xref: PDBeChem:SPD xref: PMID:22770225 "Europe PMC" xref: Reaxys:1698591 "Reaxys" xref: Wikipedia:Spermidine is_a: CHEBI:38751 ! triamine is_a: CHEBI:39474 ! polyazaalkane relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:57834 ! spermidine(3+) [Term] id: CHEBI:16643 name: L-methionine namespace: chebi_ontology alt_id: CHEBI:13141 alt_id: CHEBI:21360 alt_id: CHEBI:43990 alt_id: CHEBI:6271 def: "The L-enantiomer of methionine." [] subset: 3_STAR synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC] synonym: "(S)-2-amino-4-(methylthio)butanoic acid" RELATED [ChemIDplus] synonym: "(S)-2-amino-4-(methylthio)butyric acid" RELATED [ChemIDplus] synonym: "(S)-methionine" RELATED [ChEBI] synonym: "0" RELATED CHARGE [ChEBI] synonym: "149.051" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "149.21238" RELATED MASS [ChEBI] synonym: "C5H11NO2S" RELATED FORMULA [KEGG_COMPOUND] synonym: "CSCC[C@H](N)C(O)=O" RELATED SMILES [ChEBI] synonym: "FFEARJCKVFRZRR-BYPYZUCNSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1" RELATED InChI [ChEBI] synonym: "L-(-)-methionine" RELATED [NIST_Chemistry_WebBook] synonym: "L-alpha-amino-gamma-methylmercaptobutyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "L-Methionin" RELATED [ChEBI] synonym: "L-Methionine" EXACT [KEGG_COMPOUND] synonym: "L-methionine" EXACT IUPAC_NAME [IUPAC] synonym: "M" RELATED [ChEBI] synonym: "Met" RELATED [ChEBI] synonym: "METHIONINE" RELATED [PDBeChem] synonym: "Methionine" RELATED [KEGG_COMPOUND] synonym: "Methionine" RELATED [KEGG_DRUG] xref: CAS:63-68-3 "KEGG COMPOUND" xref: Drug_Central:3347 "DrugCentral" xref: DrugBank:DB00134 xref: ECMDB:ECMDB00696 xref: Gmelin:26935 "Gmelin" xref: HMDB:HMDB00696 xref: KEGG:C00073 xref: KEGG:D00019 xref: KNApSAcK:C00001379 xref: MetaCyc:MET xref: PDBeChem:MET_LFOH xref: PMID:16575097 "Europe PMC" xref: PMID:21683740 "Europe PMC" xref: PMID:21946918 "Europe PMC" xref: PMID:22200379 "Europe PMC" xref: PMID:22370952 "Europe PMC" xref: PMID:22448874 "Europe PMC" xref: PMID:22517898 "Europe PMC" xref: PMID:24126240 "Europe PMC" xref: PMID:24939187 "Europe PMC" xref: PMID:5764336 "Europe PMC" xref: Reaxys:1722294 "Reaxys" xref: YMDB:YMDB00318 is_a: CHEBI:16811 ! methionine is_a: CHEBI:22658 ! aspartate family amino acid relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:74529 ! antidote to paracetamol poisoning relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:32631 ! L-methioninate relationship: is_conjugate_base_of CHEBI:32632 ! L-methioninium relationship: is_enantiomer_of CHEBI:16867 ! D-methionine relationship: is_tautomer_of CHEBI:57844 ! L-methionine zwitterion [Term] id: CHEBI:16646 name: carbohydrate namespace: chebi_ontology alt_id: CHEBI:15131 alt_id: CHEBI:23008 alt_id: CHEBI:9318 def: "Any member of the class of organooxygen compounds that is a polyhydroxy-aldehyde or -ketone or a lactol resulting from their intramolecular condensation (monosaccharides); substances derived from these by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom; and polymeric products arising by intermolecular acetal formation between two or more such molecules (disaccharides, polysaccharides and oligosaccharides). Carbohydrates contain only carbon, hydrogen and oxygen atoms; prior to any oxidation or reduction, most have the empirical formula Cm(H2O)n. Compounds obtained from carbohydrates by substitution, etc., are known as carbohydrate derivatives and may contain other elements. Cyclitols are generally not regarded as carbohydrates." [] subset: 3_STAR synonym: "carbohidrato" RELATED [IUPAC] synonym: "carbohidratos" RELATED [IUPAC] synonym: "carbohydrate" EXACT IUPAC_NAME [IUPAC] synonym: "carbohydrates" EXACT IUPAC_NAME [IUPAC] synonym: "glucide" RELATED [ChEBI] synonym: "glucides" RELATED [ChEBI] synonym: "glucido" RELATED [ChEBI] synonym: "glucidos" RELATED [ChEBI] synonym: "hydrates de carbone" RELATED [ChEBI] synonym: "Kohlenhydrat" RELATED [ChEBI] synonym: "Kohlenhydrate" RELATED [ChEBI] synonym: "saccharide" RELATED [IUPAC] synonym: "saccharides" RELATED [IUPAC] synonym: "saccharidum" RELATED [ChEBI] xref: Wikipedia:Carbohydrate is_a: CHEBI:78616 ! carbohydrates and carbohydrate derivatives property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:16647 name: L-fuculose 1-phosphate namespace: chebi_ontology alt_id: CHEBI:13104 alt_id: CHEBI:13105 alt_id: CHEBI:21296 def: "The 1-O-phospho derivative of L-fuculose." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "244.035" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "244.13638" RELATED MASS [ChEBI] synonym: "6-deoxy-1-O-phosphono-L-tagatose" RELATED [IUPAC] synonym: "6-deoxy-L-lyxo-hex-2-ulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "6-deoxy-L-tagatose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "C6H13O8P" RELATED FORMULA [ChEBI] synonym: "C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6-/m0/s1" RELATED InChI [ChEBI] synonym: "KNYGWWDTPGSEPD-LFRDXLMFSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1881578 "Beilstein" xref: KEGG:C01099 xref: KNApSAcK:C00019651 is_a: CHEBI:24964 ! deoxyketohexose phosphate relationship: has_functional_parent CHEBI:17617 ! L-fuculose relationship: is_conjugate_acid_of CHEBI:57846 ! L-fuculose 1-phosphate(2-) [Term] id: CHEBI:16651 name: (S)-lactate namespace: chebi_ontology alt_id: CHEBI:11065 alt_id: CHEBI:12411 alt_id: CHEBI:18783 def: "An optically active form of lactate having (S)-configuration." [] subset: 3_STAR synonym: "(+)-lactate" RELATED [ChEBI] synonym: "(2S)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-lactate" EXACT [UniProt] synonym: "-1" RELATED CHARGE [ChEBI] synonym: "89.024" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "89.07000" RELATED MASS [ChEBI] synonym: "C3H5O3" RELATED FORMULA [ChEBI] synonym: "C[C@H](O)C([O-])=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1" RELATED InChI [ChEBI] synonym: "JVTAAEKCZFNVCJ-REOHCLBHSA-M" RELATED InChIKey [ChEBI] synonym: "L(+)-lactate" RELATED [ChEBI] synonym: "L-(+)-lactate" RELATED [ChEBI] synonym: "L-lactate" RELATED [UM-BBD] xref: Beilstein:4655977 "Beilstein" xref: Gmelin:324523 "Gmelin" xref: KEGG:C00186 "ChEBI" xref: MetaCyc:L-LACTATE xref: Reaxys:4655977 "Reaxys" xref: UM-BBD_compID:c0152 "ChEBI" is_a: CHEBI:24996 ! lactate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: is_conjugate_base_of CHEBI:422 ! (S)-lactic acid relationship: is_enantiomer_of CHEBI:16004 ! (R)-lactate [Term] id: CHEBI:16659 name: D-glycerate namespace: chebi_ontology alt_id: CHEBI:10999 alt_id: CHEBI:12985 alt_id: CHEBI:21027 def: "A glycerate that is the conjugate base of D-glyceric acid, obtained by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "(2R)-2,3-dihydroxypropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-glycerate" RELATED [HMDB] synonym: "(R)-glycerate anion" RELATED [ChEBI] synonym: "-1" RELATED CHARGE [ChEBI] synonym: "105.019" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "105.06940" RELATED MASS [ChEBI] synonym: "alpha,beta-Hydroxypropionate" RELATED [HMDB] synonym: "C3H5O4" RELATED FORMULA [ChEBI] synonym: "D-glycerate" EXACT [UniProt] synonym: "InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1" RELATED InChI [ChEBI] synonym: "OC[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI] synonym: "RBNPOMFGQQGHHO-UWTATZPHSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:6114954 "Beilstein" xref: Gmelin:1146853 "Gmelin" xref: HMDB:HMDB00139 xref: KEGG:C00258 "ChEBI" xref: MetaCyc:GLYCERATE xref: Reaxys:6114954 "Reaxys" is_a: CHEBI:33871 ! glycerate relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_base_of CHEBI:32398 ! D-glyceric acid [Term] id: CHEBI:16670 name: peptide namespace: chebi_ontology alt_id: CHEBI:14753 alt_id: CHEBI:25906 alt_id: CHEBI:7990 def: "Amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another with formal loss of water. The term is usually applied to structures formed from alpha-amino acids, but it includes those derived from any amino carboxylic acid. X = OH, OR, NH2, NHR, etc." [] subset: 3_STAR synonym: "(C2H2NOR)nC2H3NOR" RELATED FORMULA [ChEBI] synonym: "0" RELATED CHARGE [ChEBI] synonym: "Peptid" RELATED [ChEBI] synonym: "Peptide" EXACT [KEGG_COMPOUND] synonym: "peptides" EXACT IUPAC_NAME [IUPAC] synonym: "peptido" RELATED [ChEBI] synonym: "peptidos" RELATED [ChEBI] xref: KEGG:C00012 is_a: CHEBI:37622 ! carboxamide is_a: CHEBI:50047 ! organic amino compound relationship: has_part CHEBI:33708 ! amino-acid residue relationship: is_tautomer_of CHEBI:60466 ! peptide zwitterion [Term] id: CHEBI:16695 name: UMP namespace: chebi_ontology alt_id: CHEBI:13508 alt_id: CHEBI:13509 alt_id: CHEBI:27231 alt_id: CHEBI:46362 alt_id: CHEBI:46382 alt_id: CHEBI:47721 alt_id: CHEBI:9849 def: "A pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "324.036" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "324.18136" RELATED MASS [ChEBI] synonym: "5'-UMP" RELATED [ChemIDplus] synonym: "5'-uridylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "5'Uridylic acid" RELATED [KEGG_COMPOUND] synonym: "C9H13N2O9P" RELATED FORMULA [KEGG_COMPOUND] synonym: "DJJCXFVJDGTHFX-XVFCMESISA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI] synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O" RELATED SMILES [ChEBI] synonym: "pU" RELATED [CBN] synonym: "pU" RELATED [ChEBI] synonym: "UMP" EXACT [KEGG_COMPOUND] synonym: "uridine 5'-(dihydrogen phosphate)" RELATED [ChemIDplus] synonym: "Uridine 5'-monophosphate" RELATED [KEGG_COMPOUND] synonym: "uridine 5'-phosphate" RELATED [ChemIDplus] synonym: "uridine 5'-phosphoric acid" RELATED [ChemIDplus] synonym: "Uridine monophosphate" RELATED [KEGG_COMPOUND] synonym: "URIDINE-5'-MONOPHOSPHATE" RELATED [PDBeChem] synonym: "uridylate" RELATED [ChEBI] synonym: "Uridylic acid" RELATED [KEGG_COMPOUND] xref: Beilstein:47486 "Beilstein" xref: CAS:58-97-9 "ChemIDplus" xref: DrugBank:DB03685 xref: Gmelin:310455 "Gmelin" xref: HMDB:HMDB00288 xref: KEGG:C00105 xref: KNApSAcK:C00007311 xref: MetaCyc:UMP xref: PDBeChem:U5PrF10 xref: PDBeChem:UrF10 xref: PMID:22735334 "Europe PMC" xref: PMID:2559771 "Europe PMC" xref: Reaxys:47486 "Reaxys" xref: Wikipedia:Uridine_monophosphate is_a: CHEBI:27232 ! uridine 5'-phosphate is_a: CHEBI:39457 ! pyrimidine ribonucleoside 5'-monophosphate relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:57865 ! UMP(2-) [Term] id: CHEBI:16701 name: nucleoside 5'-phosphate namespace: chebi_ontology alt_id: CHEBI:14674 alt_id: CHEBI:25603 alt_id: CHEBI:7650 def: "A ribosyl or deoxyribosyl derivative of a pyrimidine or purine base in which C-5 of the ribose ring is mono-, di-, tri- or tetra-phosphorylated." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "196.014" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "196.09510" RELATED MASS [ChEBI] synonym: "C5H9O6PR2" RELATED FORMULA [ChEBI] synonym: "Nucleoside 5'-phosphate" EXACT [KEGG_COMPOUND] synonym: "nucleoside 5'-phosphates" RELATED [ChEBI] synonym: "O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP(O)(O)=O" RELATED SMILES [ChEBI] xref: KEGG:C01117 is_a: CHEBI:29075 ! mononucleotide relationship: is_conjugate_acid_of CHEBI:57867 ! nucleoside 5'-phosphate dianion [Term] id: CHEBI:16705 name: 6-aminopenicillanic acid namespace: chebi_ontology alt_id: CHEBI:20705 alt_id: CHEBI:2172 def: "A penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins, it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics." [] subset: 3_STAR synonym: "(+)-6-aminopenicillanic acid" RELATED [ChEBI] synonym: "(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "216.057" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "216.25856" RELATED MASS [ChEBI] synonym: "6-amino-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "6-Aminopenicillamine acid" RELATED [ChemIDplus] synonym: "6-Aminopenicillanate" RELATED [KEGG_COMPOUND] synonym: "6-Aminopenicillanic acid" EXACT [KEGG_COMPOUND] synonym: "6-APA" RELATED [ChEBI] synonym: "6-Apa" RELATED [ChemIDplus] synonym: "6-Aps" RELATED [ChemIDplus] synonym: "6beta-aminopenicillanic acid" RELATED [ChEBI] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N)C(O)=O" RELATED SMILES [ChEBI] synonym: "Aminopenicillanic acid" RELATED [ChemIDplus] synonym: "C8H12N2O3S" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1" RELATED InChI [ChEBI] synonym: "NGHVIOIJCVXTGV-ALEPSDHESA-N" RELATED InChIKey [ChEBI] synonym: "Penicin" RELATED [ChemIDplus] synonym: "Penin" RELATED [ChemIDplus] synonym: "Phenacyl 6-aminopenicillinate" RELATED [ChemIDplus] xref: Beilstein:15080 "Beilstein" xref: Beilstein:959078 "Beilstein" xref: CAS:551-16-6 "KEGG COMPOUND" xref: Gmelin:1876702 "Gmelin" xref: KEGG:C02954 xref: Patent:US2941995 xref: PDBeChem:X1E xref: PMID:12569987 "Europe PMC" xref: PMID:1384868 "Europe PMC" xref: PMID:14687482 "Europe PMC" xref: PMID:1701026 "Europe PMC" xref: PMID:20970923 "Europe PMC" xref: PMID:21614893 "Europe PMC" xref: PMID:24293403 "Europe PMC" xref: PMID:24389703 "Europe PMC" xref: PMID:24631718 "Europe PMC" xref: PMID:25057428 "Europe PMC" xref: PMID:26852849 "Europe PMC" xref: PMID:26986755 "Europe PMC" xref: PMID:6166603 "Europe PMC" xref: Reaxys:15080 "Reaxys" xref: Wikipedia:6-APA is_a: CHEBI:25865 ! penicillanic acids relationship: has_functional_parent CHEBI:37806 ! penicillanic acid relationship: is_conjugate_base_of CHEBI:30938 ! 6-aminopenicillanate relationship: is_tautomer_of CHEBI:57869 ! 6-aminopenicillanic acid zwitterion [Term] id: CHEBI:16708 name: adenine namespace: chebi_ontology alt_id: CHEBI:13733 alt_id: CHEBI:22236 alt_id: CHEBI:2470 alt_id: CHEBI:40579 def: "The parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "135.054" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "135.12690" RELATED MASS [ChEBI] synonym: "6-Aminopurine" RELATED [KEGG_COMPOUND] synonym: "9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC] synonym: "A" RELATED [ChEBI] synonym: "Ade" RELATED [CBN] synonym: "Adenin" RELATED [NIST_Chemistry_WebBook] synonym: "ADENINE" EXACT [PDBeChem] synonym: "Adenine" EXACT [KEGG_COMPOUND] synonym: "adenine" EXACT [UniProt] synonym: "C5H5N5" RELATED FORMULA [KEGG_COMPOUND] synonym: "GFFGJBXGBJISGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)" RELATED InChI [ChEBI] synonym: "Nc1ncnc2[nH]cnc12" RELATED SMILES [ChEBI] xref: Beilstein:608603 "Beilstein" xref: CAS:73-24-5 "ChemIDplus" xref: colombos:ADENINE xref: Drug_Central:89 "DrugCentral" xref: DrugBank:DB00173 xref: Gmelin:3903 "Gmelin" xref: HMDB:HMDB00034 xref: KEGG:C00147 xref: KEGG:D00034 xref: KNApSAcK:C00001490 xref: MetaCyc:ADENINE xref: PDBeChem:ADE xref: PMID:17439666 "Europe PMC" xref: PMID:8070089 "Europe PMC" xref: Reaxys:608603 "Reaxys" xref: Wikipedia:Adenine is_a: CHEBI:20706 ! 6-aminopurines is_a: CHEBI:26386 ! purine nucleobase relationship: has_parent_hydride CHEBI:35589 ! 9H-purine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite [Term] id: CHEBI:16716 name: benzene namespace: chebi_ontology alt_id: CHEBI:13876 alt_id: CHEBI:22703 alt_id: CHEBI:3025 alt_id: CHEBI:41187 def: "A six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "78.047" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "78.11184" RELATED MASS [ChEBI] synonym: "[6]annulene" RELATED [NIST_Chemistry_WebBook] synonym: "Benzen" RELATED [IUPAC] synonym: "BENZENE" EXACT [PDBeChem] synonym: "Benzene" EXACT [KEGG_COMPOUND] synonym: "benzene" EXACT IUPAC_NAME [IUPAC] synonym: "benzene" EXACT [UniProt] synonym: "benzene" EXACT [ChEBI] synonym: "Benzine" RELATED [UM-BBD] synonym: "Benzol" RELATED [ChemIDplus] synonym: "benzole" RELATED [NIST_Chemistry_WebBook] synonym: "Bicarburet of hydrogen" RELATED [ChemIDplus] synonym: "c1ccccc1" RELATED SMILES [ChEBI] synonym: "C6H6" RELATED FORMULA [KEGG_COMPOUND] synonym: "Coal naphtha" RELATED [ChemIDplus] synonym: "cyclohexatriene" RELATED [UM-BBD] synonym: "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" RELATED InChI [ChEBI] synonym: "Mineral naphtha" RELATED [ChemIDplus] synonym: "Phene" RELATED [ChemIDplus] synonym: "phenyl hydride" RELATED [UM-BBD] synonym: "Pyrobenzol" RELATED [ChemIDplus] synonym: "Pyrobenzole" RELATED [ChemIDplus] synonym: "UHOVQNZJYSORNB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:969212 "Beilstein" xref: CAS:71-43-2 "KEGG COMPOUND" xref: Gmelin:1671 "Gmelin" xref: HMDB:HMDB01505 xref: KEGG:C01407 xref: PDBeChem:BNZ xref: PMID:11684179 "Europe PMC" xref: PMID:11993966 "Europe PMC" xref: PMID:12857942 "Europe PMC" xref: PMID:14677922 "Europe PMC" xref: PMID:15468289 "Europe PMC" xref: PMID:15935818 "Europe PMC" xref: PMID:16161967 "Europe PMC" xref: PMID:17373369 "Europe PMC" xref: PMID:18072742 "Europe PMC" xref: PMID:18407866 "Europe PMC" xref: PMID:18409691 "Europe PMC" xref: PMID:18836923 "Europe PMC" xref: PMID:19228219 "Europe PMC" xref: PMID:21325737 "Europe PMC" xref: PMID:23088855 "Europe PMC" xref: PMID:23222815 "Europe PMC" xref: PMID:23534829 "Europe PMC" xref: PMID:6353911 "Europe PMC" xref: PMID:8124204 "Europe PMC" xref: Reaxys:969212 "Reaxys" xref: UM-BBD_compID:c0142 "UM-BBD" xref: Wikipedia:Benzene is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33842 ! aromatic annulene relationship: has_role CHEBI:48355 ! non-polar solvent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:78298 ! environmental contaminant [Term] id: CHEBI:16733 name: D-alpha-amino acid namespace: chebi_ontology alt_id: CHEBI:12909 alt_id: CHEBI:13625 alt_id: CHEBI:20906 alt_id: CHEBI:4097 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "74.024" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "74.024" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "74.05870" RELATED MASS [ChEBI] synonym: "C2H4NO2R" RELATED FORMULA [ChEBI] synonym: "C2H4NO2R" RELATED FORMULA [KEGG_COMPOUND] synonym: "D-alpha-amino acid" EXACT [ChEBI] synonym: "D-alpha-amino acids" EXACT IUPAC_NAME [IUPAC] synonym: "D-alpha-amino acids" RELATED [ChEBI] synonym: "D-Amino acid" RELATED [KEGG_COMPOUND] synonym: "N[C@H]([*])C(O)=O" RELATED SMILES [ChEBI] xref: KEGG:C00405 is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid relationship: is_conjugate_acid_of CHEBI:60895 ! D-alpha-amino acid anion relationship: is_tautomer_of CHEBI:59871 ! D-alpha-amino acid zwitterion [Term] id: CHEBI:16755 name: chenodeoxycholic acid namespace: chebi_ontology alt_id: CHEBI:23094 alt_id: CHEBI:3588 alt_id: CHEBI:3593 def: "A dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "392.293" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "392.57200" RELATED MASS [ChEBI] synonym: "3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3alpha,7alpha-Dihydroxy-5beta-cholanic acid" RELATED [KEGG_COMPOUND] synonym: "7alpha-hydroxylithocholic acid" RELATED [ChemIDplus] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O" RELATED SMILES [ChEBI] synonym: "anthropodeoxycholic acid" RELATED [ChemIDplus] synonym: "anthropodesoxycholic acid" RELATED [ChemIDplus] synonym: "C24H40O4" RELATED FORMULA [KEGG_COMPOUND] synonym: "CDCA" RELATED [IUPHAR] synonym: "chenic acid" RELATED [ChemIDplus] synonym: "Chenix" RELATED [ChemIDplus] synonym: "Chenodeoxycholic acid" EXACT [KEGG_COMPOUND] synonym: "Chenodiol" RELATED [KEGG_COMPOUND] synonym: "gallodesoxycholic acid" RELATED [ChemIDplus] synonym: "InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1" RELATED InChI [ChEBI] synonym: "RUDATBOHQWOJDD-BSWAIDMHSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:3219887 "Beilstein" xref: CAS:474-25-9 "KEGG COMPOUND" xref: Drug_Central:4361 "DrugCentral" xref: DrugBank:DB06777 xref: HMDB:HMDB00518 xref: KEGG:C02528 xref: KEGG:D00163 xref: LINCS:LSM-5353 xref: LIPID_MAPS_instance:LMST04010032 "LIPID MAPS" xref: PDBeChem:JN3 xref: PMID:11530998 "Europe PMC" xref: PMID:16037564 "Europe PMC" xref: PMID:24448653 "Europe PMC" xref: PMID:24464484 "Europe PMC" xref: Reaxys:3219887 "Reaxys" xref: Wikipedia:Chenodiol is_a: CHEBI:131620 ! C24-steroid is_a: CHEBI:23775 ! dihydroxy-5beta-cholanic acid is_a: CHEBI:3098 ! bile acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:36234 ! chenodeoxycholate [Term] id: CHEBI:16761 name: ADP namespace: chebi_ontology alt_id: CHEBI:13222 alt_id: CHEBI:22244 alt_id: CHEBI:2342 alt_id: CHEBI:40553 def: "A purine ribonucleoside 5'-diphosphate having adenine as the nucleobase." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "427.029" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "427.20110" RELATED MASS [ChEBI] synonym: "5'-adenylphosphoric acid" RELATED [ChemIDplus] synonym: "adenosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "Adenosine 5'-diphosphate" RELATED [KEGG_COMPOUND] synonym: "ADENOSINE-5'-DIPHOSPHATE" RELATED [PDBeChem] synonym: "ADP" EXACT [KEGG_COMPOUND] synonym: "C10H15N5O10P2" RELATED FORMULA [KEGG_COMPOUND] synonym: "H3adp" RELATED [IUPAC] synonym: "InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI] synonym: "XTWYTFMLZFPYCI-KQYNXXCUSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:67722 "Beilstein" xref: CAS:20398-34-9 "KEGG COMPOUND" xref: CAS:58-64-0 "KEGG COMPOUND" xref: COMe:MOL000173 xref: DrugBank:DB03431 xref: Gmelin:88452 "Gmelin" xref: KEGG:C00008 xref: KEGG:G11113 xref: KNApSAcK:C00019353 xref: PDBeChem:ADP xref: PMID:16295522 "Europe PMC" xref: Reaxys:67722 "Reaxys" is_a: CHEBI:37038 ! purine ribonucleoside 5'-diphosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:456216 ! ADP(3-) relationship: is_conjugate_acid_of CHEBI:87518 ! ADP(2-) [Term] id: CHEBI:16793 name: mercury(2+) namespace: chebi_ontology alt_id: CHEBI:13370 alt_id: CHEBI:25199 alt_id: CHEBI:25200 alt_id: CHEBI:49640 alt_id: CHEBI:5714 subset: 3_STAR synonym: "+2" RELATED CHARGE [ChEBI] synonym: "200.59000" RELATED MASS [ChEBI] synonym: "201.971" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "[Hg++]" RELATED SMILES [ChEBI] synonym: "BQPIGGFYSBELGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Hg" RELATED FORMULA [KEGG_COMPOUND] synonym: "Hg(2+)" RELATED [UniProt] synonym: "Hg(2+)" RELATED [IUPAC] synonym: "Hg2+" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/Hg/q+2" RELATED InChI [ChEBI] synonym: "Mercuric ion" RELATED [KEGG_COMPOUND] synonym: "mercuric ion" RELATED [ChEBI] synonym: "MERCURY (II) ION" RELATED [PDBeChem] synonym: "mercury(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "mercury(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "mercury(2+) ion" RELATED [ChEBI] synonym: "mercury(II)" RELATED [ChEBI] synonym: "mercury(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "mercury(II) cation" RELATED [ChEBI] xref: KEGG:C00703 xref: PDBeChem:HG xref: UM-BBD_compID:c0096 "ChEBI" is_a: CHEBI:25197 ! mercury cation is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:60240 ! divalent metal cation relationship: has_role CHEBI:76971 ! Escherichia coli metabolite [Term] id: CHEBI:16811 name: methionine namespace: chebi_ontology alt_id: CHEBI:14590 alt_id: CHEBI:25229 alt_id: CHEBI:6829 def: "A sulfur-containing amino acid that is butyric acid bearing an amino substituent at position 2 and a methylthio substituent at position 4." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "149.051" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "149.21238" RELATED MASS [ChEBI] synonym: "2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC] synonym: "2-amino-4-(methylthio)butanoic acid" RELATED [JCBN] synonym: "2-Amino-4-(methylthio)butyric acid" RELATED [KEGG_COMPOUND] synonym: "alpha-amino-gamma-methylmercaptobutyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "C5H11NO2S" RELATED FORMULA [KEGG_COMPOUND] synonym: "CSCCC(N)C(O)=O" RELATED SMILES [ChEBI] synonym: "DL-Methionine" RELATED [KEGG_DRUG] synonym: "FFEARJCKVFRZRR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Hmet" RELATED [IUPAC] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)" RELATED InChI [ChEBI] synonym: "M" RELATED [ChEBI] synonym: "Met" RELATED [ChEBI] synonym: "Methionin" RELATED [ChEBI] synonym: "Methionine" EXACT [KEGG_COMPOUND] synonym: "methionine" EXACT IUPAC_NAME [IUPAC] synonym: "methionine" EXACT [ChEBI] synonym: "metionina" RELATED [ChEBI] synonym: "Racemethionine" RELATED [KEGG_DRUG] xref: Beilstein:636185 "Beilstein" xref: CAS:59-51-8 "KEGG COMPOUND" xref: colombos:METHIONINE xref: Gmelin:3117 "Gmelin" xref: KEGG:C01733 xref: KEGG:D04983 xref: PMID:16702333 "Europe PMC" xref: PMID:22264337 "Europe PMC" xref: PMID:2543976 "Europe PMC" xref: Reaxys:636185 "Reaxys" xref: UM-BBD_compID:c0094 "UM-BBD" xref: Wikipedia:Methionine is_a: CHEBI:26834 ! sulfur-containing amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_functional_parent CHEBI:30772 ! butyric acid relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32644 ! methioninate relationship: is_conjugate_base_of CHEBI:32646 ! methioninium relationship: is_tautomer_of CHEBI:64558 ! methionine zwitterion [Term] id: CHEBI:16828 name: L-tryptophan namespace: chebi_ontology alt_id: CHEBI:13178 alt_id: CHEBI:184633 alt_id: CHEBI:21407 alt_id: CHEBI:45988 alt_id: CHEBI:46086 alt_id: CHEBI:46125 alt_id: CHEBI:46225 alt_id: CHEBI:6310 def: "The L-enantiomer of tryptophan." [] subset: 3_STAR synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC] synonym: "(S)-alpha-amino-1H-indole-3-propanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-alpha-Amino-beta-(3-indolyl)-propionic acid" RELATED [KEGG_COMPOUND] synonym: "(S)-tryptophan" RELATED [NIST_Chemistry_WebBook] synonym: "0" RELATED CHARGE [ChEBI] synonym: "204.090" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "204.22526" RELATED MASS [ChEBI] synonym: "C11H12N2O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1" RELATED InChI [ChEBI] synonym: "L-(-)-tryptophan" RELATED [NIST_Chemistry_WebBook] synonym: "L-beta-3-indolylalanine" RELATED [NIST_Chemistry_WebBook] synonym: "L-Tryptophan" EXACT [KEGG_COMPOUND] synonym: "L-tryptophan" EXACT IUPAC_NAME [IUPAC] synonym: "L-tryptophan" EXACT [ChEBI] synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI] synonym: "QIVBCDIJIAJPQS-VIFPVBQESA-N" RELATED InChIKey [ChEBI] synonym: "Trp" RELATED [ChEBI] synonym: "TRYPTOPHAN" RELATED [PDBeChem] synonym: "Tryptophan" RELATED [KEGG_COMPOUND] synonym: "tryptophan" RELATED INN [KEGG_DRUG] synonym: "W" RELATED [ChEBI] xref: Beilstein:86197 "Beilstein" xref: CAS:73-22-3 "KEGG COMPOUND" xref: Drug_Central:2780 "DrugCentral" xref: DrugBank:DB00150 xref: ECMDB:ECMDB00929 xref: Gmelin:51434 "Gmelin" xref: HMDB:HMDB00929 xref: KEGG:C00078 xref: KEGG:D00020 xref: KNApSAcK:C00001396 xref: MetaCyc:TRP xref: PDBeChem:TRP xref: PMID:11395471 "Europe PMC" xref: PMID:11750787 "Europe PMC" xref: PMID:11888576 "Europe PMC" xref: PMID:12766158 "Europe PMC" xref: PMID:12830226 "Europe PMC" xref: PMID:12871129 "Europe PMC" xref: PMID:15206750 "Europe PMC" xref: PMID:16740930 "Europe PMC" xref: PMID:16934873 "Europe PMC" xref: PMID:17127472 "Europe PMC" xref: PMID:17177562 "Europe PMC" xref: PMID:17430113 "Europe PMC" xref: PMID:17585690 "Europe PMC" xref: PMID:17690425 "Europe PMC" xref: PMID:17826001 "Europe PMC" xref: PMID:18234569 "Europe PMC" xref: PMID:18419734 "Europe PMC" xref: PMID:18949702 "Europe PMC" xref: PMID:19896323 "Europe PMC" xref: PMID:21856896 "Europe PMC" xref: PMID:22071091 "Europe PMC" xref: PMID:22162421 "Europe PMC" xref: PMID:22299628 "Europe PMC" xref: PMID:22386992 "Europe PMC" xref: PMID:22402312 "Europe PMC" xref: PMID:22415302 "Europe PMC" xref: PMID:22415306 "Europe PMC" xref: PMID:2917974 "Europe PMC" xref: Reaxys:86197 "Reaxys" xref: Wikipedia:Tryptophan xref: YMDB:YMDB00126 is_a: CHEBI:27897 ! tryptophan is_a: CHEBI:73690 ! erythrose 4-phosphate/phosphoenolpyruvate family amino acid relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:35469 ! antidepressant relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:32702 ! L-tryptophanate relationship: is_conjugate_base_of CHEBI:32704 ! L-tryptophanium relationship: is_enantiomer_of CHEBI:16296 ! D-tryptophan relationship: is_tautomer_of CHEBI:57912 ! L-tryptophan zwitterion [Term] id: CHEBI:16856 name: glutathione namespace: chebi_ontology alt_id: CHEBI:12402 alt_id: CHEBI:14327 alt_id: CHEBI:24334 alt_id: CHEBI:42873 alt_id: CHEBI:43049 alt_id: CHEBI:5437 def: "A tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "307.084" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "307.32300" RELATED MASS [ChEBI] synonym: "5-L-Glutamyl-L-cysteinylglycine" RELATED [KEGG_COMPOUND] synonym: "C10H17N3O6S" RELATED FORMULA [KEGG_COMPOUND] synonym: "gamma-L-Glutamyl-L-cysteinyl-glycine" RELATED [KEGG_COMPOUND] synonym: "Glutathione" EXACT [KEGG_COMPOUND] synonym: "Glutathione-SH" RELATED [HMDB] synonym: "GSH" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1" RELATED InChI [ChEBI] synonym: "L-gamma-glutamyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC] synonym: "N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine" RELATED [KEGG_COMPOUND] synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O" RELATED SMILES [ChEBI] synonym: "Reduced glutathione" RELATED [KEGG_COMPOUND] synonym: "RWSXRVCMGQZWBV-WDSKDSINSA-N" RELATED InChIKey [ChEBI] xref: CAS:70-18-8 "ChemIDplus" xref: Drug_Central:1312 "DrugCentral" xref: DrugBank:DB00143 xref: HMDB:HMDB00125 xref: KEGG:C00051 xref: KEGG:D00014 xref: KNApSAcK:C00001518 xref: MetaCyc:GLUTATHIONE xref: PDBeChem:GSH xref: PMID:17439666 "Europe PMC" xref: PMID:4200890 "Europe PMC" xref: PMID:4745654 "Europe PMC" xref: Reaxys:1729812 "Reaxys" xref: Wikipedia:Glutathione is_a: CHEBI:29256 ! thiol is_a: CHEBI:47923 ! tripeptide is_a: CHEBI:83824 ! L-cysteine derivative relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:85046 ! skin lightening agent relationship: is_conjugate_acid_of CHEBI:57925 ! glutathionate(1-) [Term] id: CHEBI:16857 name: L-threonine namespace: chebi_ontology alt_id: CHEBI:13175 alt_id: CHEBI:21403 alt_id: CHEBI:42083 alt_id: CHEBI:45843 alt_id: CHEBI:45983 alt_id: CHEBI:6308 def: "An optically active form of threonine having L-configuration." [] subset: 3_STAR synonym: "(2S)-threonine" RELATED [ChemIDplus] synonym: "(2S,3R)-(-)-Threonine" RELATED [HMDB] synonym: "(2S,3R)-2-amino-3-hydroxybutanoic acid" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "119.058" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "119.11920" RELATED MASS [ChEBI] synonym: "2-Amino-3-hydroxybutyric acid" RELATED [KEGG_COMPOUND] synonym: "AYFVYJQAPQTCCC-GBXIJSLDSA-N" RELATED InChIKey [ChEBI] synonym: "C4H9NO3" RELATED FORMULA [KEGG_COMPOUND] synonym: "C[C@@H](O)[C@H](N)C(O)=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1" RELATED InChI [ChEBI] synonym: "L-(-)-Threonine" RELATED [DrugBank] synonym: "L-2-Amino-3-hydroxybutyric acid" RELATED [HMDB] synonym: "L-alpha-amino-beta-hydroxybutyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "L-Threonin" RELATED [ChEBI] synonym: "L-Threonine" EXACT [KEGG_COMPOUND] synonym: "L-threonine" EXACT IUPAC_NAME [IUPAC] synonym: "T" RELATED [ChEBI] synonym: "Thr" RELATED [ChEBI] synonym: "THREONINE" RELATED [PDBeChem] xref: Beilstein:1721646 "Beilstein" xref: CAS:72-19-5 "ChemIDplus" xref: Drug_Central:4254 "DrugCentral" xref: DrugBank:DB00156 xref: ECMDB:ECMDB00167 xref: Gmelin:82510 "Gmelin" xref: HMDB:HMDB00167 xref: KEGG:C00188 xref: KEGG:D00041 xref: KNApSAcK:C00001394 xref: PDBeChem:THR xref: PMID:11964235 "Europe PMC" xref: PMID:12523390 "Europe PMC" xref: PMID:16659349 "Europe PMC" xref: PMID:17379183 "Europe PMC" xref: PMID:22289691 "Europe PMC" xref: PMID:22342587 "Europe PMC" xref: PMID:22513921 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:24671569 "Europe PMC" xref: Reaxys:1721646 "Reaxys" xref: UM-BBD_compID:c0413 "UM-BBD" xref: Wikipedia:Threonine xref: YMDB:YMDB00214 is_a: CHEBI:22658 ! aspartate family amino acid is_a: CHEBI:26986 ! threonine relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32820 ! L-threoninate relationship: is_conjugate_base_of CHEBI:32822 ! L-threoninium relationship: is_enantiomer_of CHEBI:16398 ! D-threonine relationship: is_tautomer_of CHEBI:57926 ! L-threonine zwitterion [Term] id: CHEBI:16862 name: nucleoside diphosphate namespace: chebi_ontology alt_id: CHEBI:13401 alt_id: CHEBI:13662 alt_id: CHEBI:14675 alt_id: CHEBI:25606 alt_id: CHEBI:7428 alt_id: CHEBI:7652 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "292.983" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "293.08240" RELATED MASS [ChEBI] synonym: "C5H11O10P2R" RELATED FORMULA [ChEBI] synonym: "NDP" RELATED [KEGG_COMPOUND] synonym: "Nucleoside diphosphate" EXACT [KEGG_COMPOUND] synonym: "nucleoside diphosphates" RELATED [ChEBI] synonym: "O[C@H]1[C@H]([*])O[C@H](COP(O)(=O)OP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI] xref: KEGG:C00454 is_a: CHEBI:25608 ! nucleoside phosphate relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:57930 ! nucleoside 5'-diphosphate(3-) [Term] id: CHEBI:16867 name: D-methionine namespace: chebi_ontology alt_id: CHEBI:13005 alt_id: CHEBI:21065 alt_id: CHEBI:4215 alt_id: CHEBI:44071 def: "An optically active form of methionine having D-configuration." [] subset: 3_STAR synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoic acid" RELATED [IUPAC] synonym: "(R)-2-amino-4-(methylthio)butanoic acid" RELATED [JCBN] synonym: "(R)-methionine" RELATED [ChemIDplus] synonym: "0" RELATED CHARGE [ChEBI] synonym: "149.051" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "149.21238" RELATED MASS [ChEBI] synonym: "C5H11NO2S" RELATED FORMULA [KEGG_COMPOUND] synonym: "CSCC[C@@H](N)C(O)=O" RELATED SMILES [ChEBI] synonym: "D-2-Amino-4-(methylthio)butyric acid" RELATED [KEGG_COMPOUND] synonym: "D-Methionin" RELATED [ChEBI] synonym: "D-METHIONINE" EXACT [PDBeChem] synonym: "D-Methionine" EXACT [KEGG_COMPOUND] synonym: "D-methionine" EXACT IUPAC_NAME [IUPAC] synonym: "FFEARJCKVFRZRR-SCSAIBSYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1" RELATED InChI [ChEBI] synonym: "MED" RELATED [PDBeChem] xref: Beilstein:1722293 "Beilstein" xref: CAS:348-67-4 "ChemIDplus" xref: DrugBank:DB02893 xref: ECMDB:ECMDB21203 xref: Gmelin:26934 "Gmelin" xref: KEGG:C00855 xref: MetaCyc:CPD-218 xref: PDBeChem:MED xref: PMID:15375647 "Europe PMC" xref: PMID:20431016 "Europe PMC" xref: PMID:20872028 "Europe PMC" xref: PMID:21480759 "Europe PMC" xref: PMID:21750343 "Europe PMC" xref: PMID:21924333 "Europe PMC" xref: PMID:22192214 "Europe PMC" xref: PMID:22304623 "Europe PMC" xref: PMID:318639 "Europe PMC" xref: Reaxys:1722293 "Reaxys" xref: YMDB:YMDB00816 is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:16811 ! methionine relationship: is_conjugate_acid_of CHEBI:32637 ! D-methioninate relationship: is_conjugate_base_of CHEBI:32638 ! D-methioninium relationship: is_enantiomer_of CHEBI:16643 ! L-methionine relationship: is_tautomer_of CHEBI:57932 ! D-methionine zwitterion [Term] id: CHEBI:16890 name: glycerol monophosphate namespace: chebi_ontology alt_id: CHEBI:10649 alt_id: CHEBI:12849 alt_id: CHEBI:35141 alt_id: CHEBI:35772 subset: 3_STAR synonym: "C3H9O6P" RELATED FORMULA [KEGG_COMPOUND] synonym: "glycerol dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "glycerophosphoric acid" RELATED [ChemIDplus] synonym: "sn-Glyceryl phosphate" RELATED [KEGG_COMPOUND] xref: CAS:27082-31-1 "ChemIDplus" xref: KEGG:C03189 is_a: CHEBI:26707 ! glycerol phosphate [Term] id: CHEBI:16891 name: glyoxylic acid namespace: chebi_ontology alt_id: CHEBI:24421 alt_id: CHEBI:42767 alt_id: CHEBI:5509 def: "A 2-oxo monocarboxylic acid that is acetic acid bearing an oxo group at the alpha carbon atom." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "74.000" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "74.03548" RELATED MASS [ChEBI] synonym: "[H]C(=O)C(O)=O" RELATED SMILES [ChEBI] synonym: "alpha-ketoacetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "C2H2O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "formylformic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Glyoxalate" RELATED [KEGG_COMPOUND] synonym: "Glyoxalsaeure" RELATED [ChEBI] synonym: "Glyoxylate" RELATED [KEGG_COMPOUND] synonym: "GLYOXYLIC ACID" EXACT [PDBeChem] synonym: "Glyoxylic acid" EXACT [KEGG_COMPOUND] synonym: "Glyoxylsaeure" RELATED [ChEBI] synonym: "HHLFWLYXYJOTON-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)" RELATED InChI [ChEBI] synonym: "oxalaldehydic acid" RELATED [ChemIDplus] synonym: "oxoacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "oxoethanoic acid" RELATED [ChemIDplus] xref: Beilstein:741891 "Beilstein" xref: CAS:298-12-4 "KEGG COMPOUND" xref: DrugBank:DB04343 xref: Gmelin:25752 "Gmelin" xref: HMDB:HMDB00119 xref: KEGG:C00048 xref: KNApSAcK:C00001186 xref: MetaCyc:GLYOX xref: PDBeChem:GLV xref: PMID:11479160 "Europe PMC" xref: PMID:16396466 "Europe PMC" xref: PMID:22580421 "Europe PMC" xref: PMID:23790896 "Europe PMC" xref: Reaxys:741891 "Reaxys" xref: Wikipedia:Glyoxylic_acid is_a: CHEBI:26643 ! aldehydic acid is_a: CHEBI:35910 ! 2-oxo monocarboxylic acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:36655 ! glyoxylate [Term] id: CHEBI:16898 name: pyrimidine namespace: chebi_ontology alt_id: CHEBI:14982 alt_id: CHEBI:44847 alt_id: CHEBI:8675 def: "The parent compound of the pyrimidines; a diazine having the two nitrogens at the 1- and 3-positions." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,3-Diazin" RELATED [ChEBI] synonym: "1,3-Diazine" RELATED [KEGG_COMPOUND] synonym: "80.037" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "80.08804" RELATED MASS [ChEBI] synonym: "c1cncnc1" RELATED SMILES [ChEBI] synonym: "C4H4N2" RELATED FORMULA [KEGG_COMPOUND] synonym: "CZPWVGJYEJSRLH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H" RELATED InChI [ChEBI] synonym: "m-diazine" RELATED [NIST_Chemistry_WebBook] synonym: "Metadiazine" RELATED [KEGG_COMPOUND] synonym: "Pyrimidin" RELATED [ChEBI] synonym: "PYRIMIDINE" EXACT [PDBeChem] synonym: "Pyrimidine" EXACT [KEGG_COMPOUND] synonym: "pyrimidine" EXACT IUPAC_NAME [IUPAC] synonym: "pyrimidine" EXACT [UniProt] synonym: "Pyrimidine base" RELATED [KEGG_COMPOUND] xref: Beilstein:103894 "Beilstein" xref: CAS:289-95-2 "KEGG COMPOUND" xref: Gmelin:49324 "Gmelin" xref: KEGG:C00396 xref: PDBeChem:P1R xref: PMID:8070089 "Europe PMC" is_a: CHEBI:38627 ! diazine is_a: CHEBI:39447 ! pyrimidines relationship: has_role CHEBI:83056 ! Daphnia magna metabolite [Term] id: CHEBI:16905 name: keto-D-fructose 1,6-bisphosphate namespace: chebi_ontology alt_id: CHEBI:12924 alt_id: CHEBI:4120 def: "A ketohexose bisphosphate that is D-fructose substituted by phosphate groups at positions 1 and 6." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,6-di-O-phosphono-D-fructose" RELATED [ChEBI] synonym: "339.996" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "340.11568" RELATED MASS [ChEBI] synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" RELATED SMILES [ChEBI] synonym: "C6H14O12P2" RELATED FORMULA [KEGG_COMPOUND] synonym: "D-fructose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "D-Fructose 1,6-bisphosphate" RELATED [KEGG_COMPOUND] synonym: "D-fructose-1,6-diphosphate" RELATED [ChEBI] synonym: "fructose-1,6-diphosphate" RELATED [ChEBI] synonym: "Harden-Young ester" RELATED [HMDB] synonym: "InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1" RELATED InChI [ChEBI] synonym: "XPYBSIWDXQFNMH-UYFOZJQFSA-N" RELATED InChIKey [ChEBI] xref: CAS:488-69-7 "KEGG COMPOUND" xref: HMDB:HMDB01058 xref: KEGG:C00354 xref: MetaCyc:FRUCTOSE-16-DIPHOSPHATE xref: PMID:13150027 "Europe PMC" xref: PMID:4610358 "Europe PMC" xref: Reaxys:1729954 "Reaxys" is_a: CHEBI:78682 ! D-fructose 1,6-bisphosphate relationship: has_functional_parent CHEBI:15824 ! D-fructose relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite [Term] id: CHEBI:16914 name: salicylic acid namespace: chebi_ontology alt_id: CHEBI:26597 alt_id: CHEBI:45521 alt_id: CHEBI:9006 def: "A monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "138.032" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "138.12070" RELATED MASS [ChEBI] synonym: "2-carboxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "2-HYDROXYBENZOIC ACID" RELATED [PDBeChem] synonym: "2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "C7H6O3" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)" RELATED InChI [ChEBI] synonym: "o-carboxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "o-Hydroxybenzoic acid" RELATED [KEGG_COMPOUND] synonym: "o-hydroxybenzoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "OC(=O)c1ccccc1O" RELATED SMILES [ChEBI] synonym: "Salicylic acid" EXACT [KEGG_COMPOUND] synonym: "YGSDEFSMJLZEOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:774890 "Beilstein" xref: CAS:69-72-7 "KEGG COMPOUND" xref: Drug_Central:2416 "DrugCentral" xref: DrugBank:DB00936 xref: Gmelin:3418 "Gmelin" xref: HMDB:HMDB01895 xref: KEGG:C00805 xref: KEGG:D00097 xref: KNApSAcK:C00000206 xref: LINCS:LSM-4763 xref: MetaCyc:CPD-110 xref: PDBeChem:SAL xref: PMID:11016405 "Europe PMC" xref: PMID:12865403 "Europe PMC" xref: PMID:1650428 "Europe PMC" xref: PMID:19400653 "Europe PMC" xref: PMID:19816125 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:3425858 "Europe PMC" xref: Reaxys:774890 "Reaxys" xref: Wikipedia:Salicylic_Acid is_a: CHEBI:25389 ! monohydroxybenzoic acid relationship: has_role CHEBI:35441 ! antiinfective agent relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:37848 ! plant hormone relationship: has_role CHEBI:50176 ! keratolytic drug relationship: has_role CHEBI:73181 ! EC 1.11.1.11 (L-ascorbate peroxidase) inhibitors relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:30762 ! salicylate [Term] id: CHEBI:16947 name: citrate(3-) namespace: chebi_ontology alt_id: CHEBI:13999 alt_id: CHEBI:23321 alt_id: CHEBI:42563 def: "A tricarboxylic acid trianion, obtained by deprotonation of the three carboxy groups of citric acid." [] subset: 3_STAR synonym: "-3" RELATED CHARGE [ChEBI] synonym: "189.004" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "189.09970" RELATED MASS [ChEBI] synonym: "2-hydroxy-1,2,3-propanetricarboxylate" RELATED [ChEBI] synonym: "2-hydroxy-1,2,3-propanetricarboxylate(3-)" RELATED [ChemIDplus] synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid, ion(3-)" RELATED [ChemIDplus] synonym: "2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "2-hydroxytricarballylate" RELATED [ChEBI] synonym: "C6H5O7" RELATED FORMULA [ChEBI] synonym: "cit" RELATED [IUPAC] synonym: "cit(3-)" RELATED [ChEBI] synonym: "citrate" RELATED [UniProt] synonym: "CITRATE ANION" RELATED [PDBeChem] synonym: "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3" RELATED InChI [ChEBI] synonym: "KRKNYBCHXYNGOX-UHFFFAOYSA-K" RELATED InChIKey [ChEBI] synonym: "OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI] xref: Beilstein:1884707 "Beilstein" xref: CAS:126-44-3 "ChemIDplus" xref: Gmelin:4239 "Gmelin" xref: KEGG:C00158 "ChEBI" xref: PDBeChem:FLC xref: Reaxys:1884707 "Reaxys" is_a: CHEBI:133748 ! citrate anion is_a: CHEBI:27092 ! tricarboxylic acid trianion relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:132362 ! citrate(4-) relationship: is_conjugate_base_of CHEBI:35808 ! citrate(2-) [Term] id: CHEBI:16958 name: beta-alanine namespace: chebi_ontology alt_id: CHEBI:10343 alt_id: CHEBI:12389 alt_id: CHEBI:22821 alt_id: CHEBI:41050 def: "A naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "3-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-aminopropanoic acid" RELATED [ChEBI] synonym: "3-Aminopropionic acid" RELATED [KEGG_COMPOUND] synonym: "89.048" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "89.09322" RELATED MASS [ChEBI] synonym: "bAla" RELATED [ChEBI] synonym: "BETA-ALANINE" EXACT [PDBeChem] synonym: "beta-Alanine" EXACT [KEGG_COMPOUND] synonym: "beta-alanine" EXACT IUPAC_NAME [IUPAC] synonym: "beta-aminopropionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "C3H7NO2" RELATED FORMULA [KEGG_COMPOUND] synonym: "H-beta-Ala-OH" RELATED [ChEBI] synonym: "InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)" RELATED InChI [ChEBI] synonym: "NCCC(O)=O" RELATED SMILES [ChEBI] synonym: "omega-aminopropionic acid" RELATED [ChEBI] synonym: "UCMIRNVEIXFBKS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:906793 "Beilstein" xref: CAS:107-95-9 "KEGG COMPOUND" xref: DrugBank:DB03107 xref: Gmelin:49614 "Gmelin" xref: HMDB:HMDB00056 xref: KEGG:C00099 xref: KEGG:D07561 xref: KNApSAcK:C00001333 xref: MetaCyc:B-ALANINE xref: PDBeChem:BAL xref: PMID:11139233 "Europe PMC" xref: PMID:11850512 "Europe PMC" xref: PMID:12107759 "Europe PMC" xref: PMID:12887142 "Europe PMC" xref: PMID:14363188 "Europe PMC" xref: PMID:16934791 "Europe PMC" xref: PMID:18528519 "Europe PMC" xref: PMID:18613640 "Europe PMC" xref: PMID:19239140 "Europe PMC" xref: PMID:19955842 "Europe PMC" xref: PMID:20199122 "Europe PMC" xref: PMID:20386120 "Europe PMC" xref: PMID:20479615 "Europe PMC" xref: PMID:20994958 "Europe PMC" xref: PMID:22735334 "Europe PMC" xref: Reaxys:906793 "Reaxys" xref: Wikipedia:Beta-Alanine is_a: CHEBI:33706 ! beta-amino acid relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:35222 ! inhibitor relationship: has_role CHEBI:48705 ! agonist relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:63070 ! beta-alaninate relationship: is_tautomer_of CHEBI:57966 ! beta-alanine zwitterion [Term] id: CHEBI:16976 name: hygromycin B namespace: chebi_ontology alt_id: CHEBI:14426 alt_id: CHEBI:24752 alt_id: CHEBI:43202 alt_id: CHEBI:5821 subset: 3_STAR synonym: "(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-beta-D-talopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "527.233" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "527.52010" RELATED MASS [ChEBI] synonym: "Antibiotic A-396-II" RELATED [KEGG_COMPOUND] synonym: "C20H37N3O13" RELATED FORMULA [KEGG_COMPOUND] synonym: "CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O" RELATED SMILES [ChEBI] synonym: "GRRNUXAQVGOGFE-NZSRVPFOSA-N" RELATED InChIKey [ChEBI] synonym: "HYGROMYCIN B" EXACT [PDBeChem] synonym: "Hygromycin B" EXACT [KEGG_COMPOUND] synonym: "InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1" RELATED InChI [ChEBI] synonym: "O-6-amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-O-beta-D-talopyranosyl-(1->5)-2-deoxy-N(3)-methyl-D-streptamine" RELATED [ChEBI] xref: Beilstein:6755837 "Beilstein" xref: CAS:31282-04-9 "KEGG COMPOUND" xref: colombos:HYGROMYCIN_B xref: KEGG:C01925 xref: PDBeChem:HYG is_a: CHEBI:24753 ! hygromycin is_a: CHEBI:71989 ! ortho ester relationship: has_role CHEBI:35443 ! anthelminthic drug relationship: is_conjugate_base_of CHEBI:57971 ! hygromycin B(3+) [Term] id: CHEBI:16977 name: L-alanine namespace: chebi_ontology alt_id: CHEBI:13069 alt_id: CHEBI:21216 alt_id: CHEBI:40734 alt_id: CHEBI:40735 alt_id: CHEBI:46308 alt_id: CHEBI:6171 def: "The L-enantiomer of alanine." [] subset: 3_STAR synonym: "(2S)-2-aminopropanoic acid" RELATED [IUPAC] synonym: "(S)-2-aminopropanoic acid" RELATED [ChEBI] synonym: "(S)-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "0" RELATED CHARGE [ChEBI] synonym: "89.048" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "89.09322" RELATED MASS [ChEBI] synonym: "A" RELATED [ChEBI] synonym: "Ala" RELATED [NIST_Chemistry_WebBook] synonym: "ALANINE" RELATED [PDBeChem] synonym: "C3H7NO2" RELATED FORMULA [KEGG_COMPOUND] synonym: "C[C@H](N)C(O)=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI] synonym: "L-2-Aminopropionic acid" RELATED [KEGG_COMPOUND] synonym: "L-Alanin" RELATED [ChEBI] synonym: "L-Alanine" EXACT [KEGG_COMPOUND] synonym: "L-alanine" EXACT IUPAC_NAME [IUPAC] synonym: "L-alpha-Alanine" RELATED [KEGG_COMPOUND] synonym: "L-alpha-alanine" RELATED [NIST_Chemistry_WebBook] synonym: "QNAYBMKLOCPYGJ-REOHCLBHSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1720248 "Beilstein" xref: CAS:56-41-7 "KEGG COMPOUND" xref: Drug_Central:4255 "DrugCentral" xref: DrugBank:DB00160 xref: ECMDB:ECMDB00161 xref: Gmelin:49628 "Gmelin" xref: HMDB:HMDB00161 xref: KEGG:C00041 xref: KEGG:D00012 xref: KNApSAcK:C00001332 xref: MetaCyc:ALPHA-ALANINE xref: PDBeChem:ALA_LFOH xref: PMID:18235971 "Europe PMC" xref: PMID:22735334 "Europe PMC" xref: PMID:3275662 "Europe PMC" xref: Reaxys:1720248 "Reaxys" xref: Wikipedia:Alanine xref: YMDB:YMDB00154 is_a: CHEBI:16449 ! alanine is_a: CHEBI:26463 ! pyruvate family amino acid relationship: has_role CHEBI:77881 ! EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor relationship: is_conjugate_acid_of CHEBI:32431 ! L-alaninate relationship: is_conjugate_base_of CHEBI:32432 ! L-alaninium relationship: is_enantiomer_of CHEBI:15570 ! D-alanine relationship: is_tautomer_of CHEBI:57972 ! L-alanine zwitterion [Term] id: CHEBI:16988 name: D-ribose namespace: chebi_ontology alt_id: CHEBI:13011 alt_id: CHEBI:21078 def: "A ribose in which the chiral carbon atom furthest away from the aldehyde group (C4') has the same configuration as in D-glyceraldehyde." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "150.12990" RELATED MASS [ChEBI] synonym: "C5H10O5" RELATED FORMULA [ChEBI] synonym: "D-Rib" RELATED [JCBN] synonym: "D-ribo-pentose" EXACT IUPAC_NAME [IUPAC] synonym: "D-ribose" EXACT IUPAC_NAME [IUPAC] xref: DrugBank:DB01936 xref: PMID:24404872 "Europe PMC" xref: PMID:24752650 "Europe PMC" is_a: CHEBI:33942 ! ribose relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_enantiomer_of CHEBI:46997 ! L-ribose [Term] id: CHEBI:16997 name: propane-1,2-diol namespace: chebi_ontology alt_id: CHEBI:14899 alt_id: CHEBI:8469 def: "The simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59degreeC) and high-boiling (188degreeC) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,2-dihydroxypropane" RELATED [ChemIDplus] synonym: "1,2-Propanediol" RELATED [KEGG_COMPOUND] synonym: "1,2-Propylenglykol" RELATED [ChemIDplus] synonym: "2-hydroxypropanol" RELATED [ChemIDplus] synonym: "76.052" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "76.09442" RELATED MASS [ChEBI] synonym: "alpha-propyleneglycol" RELATED [ChemIDplus] synonym: "C3H8O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "CC(O)CO" RELATED SMILES [ChEBI] synonym: "CH3CH(OH)CH2OH" RELATED [ChEBI] synonym: "DNIAPMSPPWPWGF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "HOCH2CH(OH)CH3" RELATED [ChEBI] synonym: "HOCH2CH(OH)Me" RELATED [ChEBI] synonym: "InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" RELATED InChI [ChEBI] synonym: "isopropylene glycol" RELATED [ChemIDplus] synonym: "MeCH(OH)CH2OH" RELATED [ChEBI] synonym: "methyl glycol" RELATED [ChEBI] synonym: "methylethyl glycol" RELATED [ChemIDplus] synonym: "methylethylene glycol" RELATED [ChemIDplus] synonym: "monopropylene glycol" RELATED [ChemIDplus] synonym: "PPD" RELATED [ChEBI] synonym: "Propane-1,2-diol" EXACT [KEGG_COMPOUND] synonym: "propane-1,2-diol" EXACT [UniProt] synonym: "propane-1,2-diol" EXACT IUPAC_NAME [IUPAC] synonym: "Propylene glycol" RELATED [KEGG_COMPOUND] xref: CAS:57-55-6 "KEGG COMPOUND" xref: Drug_Central:4024 "DrugCentral" xref: DrugBank:DB01839 xref: HMDB:HMDB01881 xref: KEGG:C00583 xref: KEGG:D00078 xref: KNApSAcK:C00007410 xref: LINCS:LSM-36856 xref: PMID:15665701 "Europe PMC" xref: PMID:16078503 "Europe PMC" xref: PMID:18346395 "Europe PMC" xref: PMID:18845115 "Europe PMC" xref: PMID:21616561 "Europe PMC" xref: Reaxys:1340498 "Reaxys" xref: Wikipedia:Propylene_glycol is_a: CHEBI:26284 ! propane-1,2-diols relationship: has_role CHEBI:48356 ! protic solvent relationship: has_role CHEBI:50904 ! allergen relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite [Term] id: CHEBI:17012 name: N-acetylneuraminic acid namespace: chebi_ontology alt_id: CHEBI:21620 alt_id: CHEBI:7214 def: "An N-acylneuraminic acid where the N-acyl group is specified as acetyl." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "309.106" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "309.26990" RELATED MASS [ChEBI] synonym: "5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid" RELATED [KEGG_COMPOUND] synonym: "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO" RELATED SMILES [ChEBI] synonym: "Aceneuramic acid" RELATED [ChemIDplus] synonym: "aceneuramic acid" RELATED INN [ChemIDplus] synonym: "acide aceneuramique" RELATED INN [ChemIDplus] synonym: "acidium aceneuramicum" RELATED INN [ChemIDplus] synonym: "acido aceneuramico" RELATED INN [ChemIDplus] synonym: "C11H19NO9" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1" RELATED InChI [ChEBI] synonym: "N-Acetylneuraminic acid" EXACT [KEGG_COMPOUND] synonym: "Neu5Ac" RELATED [KEGG_COMPOUND] synonym: "NeuAc" RELATED [ChEBI] synonym: "O-sialic acid" RELATED [MetaCyc] synonym: "SQVRNKJHWKZAKO-LUWBGTNYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:2951361 "Beilstein" xref: CAS:131-48-6 "KEGG COMPOUND" xref: KEGG:C00270 xref: KNApSAcK:C00019584 xref: PMID:14960498 "Europe PMC" xref: PMID:16209099 "Europe PMC" xref: PMID:16624269 "Europe PMC" xref: PMID:18487279 "Europe PMC" xref: PMID:19329108 "Europe PMC" xref: PMID:7508418 "Europe PMC" xref: Reaxys:1398688 "Reaxys" xref: Wikipedia:N-acetylneuraminic_acid is_a: CHEBI:21622 ! N-acetylneuraminic acids relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:52425 ! EC 3.2.1.18 (exo-alpha-sialidase) inhibitor relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:35418 ! N-acetylneuraminate [Term] id: CHEBI:17026 name: progesterone namespace: chebi_ontology alt_id: CHEBI:14896 alt_id: CHEBI:18798 alt_id: CHEBI:26269 alt_id: CHEBI:439 alt_id: CHEBI:45786 alt_id: CHEBI:8453 def: "A C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species." [] subset: 3_STAR synonym: "(S)-4-Pregnene-3,20-dione" RELATED [KEGG_COMPOUND] synonym: "(S)-Pregn-4-en-3,20-dione" RELATED [KEGG_COMPOUND] synonym: "(S)-Progesterone" RELATED [KEGG_COMPOUND] synonym: "0" RELATED CHARGE [ChEBI] synonym: "17alpha-progesterone" RELATED [NIST_Chemistry_WebBook] synonym: "314.225" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "314.46170" RELATED MASS [ChEBI] synonym: "4-Pregnene-3,20-dione" RELATED [KEGG_COMPOUND] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O" RELATED SMILES [ChEBI] synonym: "Agolutin" RELATED [NIST_Chemistry_WebBook] synonym: "Akrolutin" RELATED [ChEBI] synonym: "C21H30O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "corpus luteum hormone" RELATED [ChemIDplus] synonym: "Crinone" RELATED [ChemIDplus] synonym: "Delta(4)-pregnene-3,20-dione" RELATED [ChEBI] synonym: "Gelbkoerperhormon" RELATED [ChEBI] synonym: "InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1" RELATED InChI [ChEBI] synonym: "luteohormone" RELATED [ChemIDplus] synonym: "pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC] synonym: "Progesteron" RELATED [ChEBI] synonym: "PROGESTERONE" EXACT [PDBeChem] synonym: "Progesterone" EXACT [KEGG_COMPOUND] synonym: "progesterone" EXACT [UniProt] synonym: "RJKFOVLPORLFTN-LEKSSAKUSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1915950 "Beilstein" xref: CAS:57-83-0 "NIST Chemistry WebBook" xref: colombos:PROGESTERONE xref: Drug_Central:2279 "DrugCentral" xref: DrugBank:DB00396 xref: Gmelin:708590 "Gmelin" xref: HMDB:HMDB01830 xref: KEGG:C00410 xref: KEGG:D00066 xref: MetaCyc:PROGESTERONE xref: PDBeChem:STR xref: PMID:10438974 "Europe PMC" xref: PMID:9506942 "Europe PMC" xref: Reaxys:1915950 "Reaxys" xref: Wikipedia:Progesterone is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47909 ! 3-oxo-Delta(4) steroid is_a: CHEBI:64600 ! C21-steroid hormone relationship: has_parent_hydride CHEBI:8386 ! pregnane relationship: has_role CHEBI:49323 ! contraceptive drug relationship: has_role CHEBI:59826 ! progestin relationship: has_role CHEBI:70709 ! progesterone receptor agonist relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:17032 name: 2-dehydro-3-deoxy-D-gluconic acid namespace: chebi_ontology alt_id: CHEBI:1059 alt_id: CHEBI:11550 alt_id: CHEBI:19530 def: "The 2-dehydro-3-deoxy derivative of D-gluconic acid." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "178.048" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "178.14000" RELATED MASS [ChEBI] synonym: "2-Dehydro-3-deoxy-D-gluconate" RELATED [KEGG_COMPOUND] synonym: "2-dehydro-3-deoxy-D-gluconate" RELATED [ChEBI] synonym: "2-Keto-3-deoxy-D-gluconate" RELATED [KEGG_COMPOUND] synonym: "3-Deoxy-2-oxo-D-gluconate" RELATED [ChemIDplus] synonym: "3-deoxy-D-erythro-2-hexulosonic acid" RELATED [ChemIDplus] synonym: "3-deoxy-D-erythro-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "C6H10O6" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1" RELATED InChI [ChEBI] synonym: "OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O" RELATED SMILES [ChEBI] synonym: "WPAMZTWLKIDIOP-WVZVXSGGSA-N" RELATED InChIKey [ChEBI] xref: CAS:17510-99-5 "ChemIDplus" xref: KEGG:C00204 xref: PDBeChem:KDG xref: Reaxys:1724592 "Reaxys" is_a: CHEBI:24963 ! ketoaldonic acid is_a: CHEBI:33752 ! hexonic acid relationship: has_functional_parent CHEBI:33198 ! D-gluconic acid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:57990 ! 2-dehydro-3-deoxy-D-gluconate [Term] id: CHEBI:17061 name: D-glutamine namespace: chebi_ontology alt_id: CHEBI:12980 alt_id: CHEBI:21024 alt_id: CHEBI:4184 def: "The D-enantiomer of glutamine." [] subset: 3_STAR synonym: "(2R)-2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC] synonym: "(2R)-2-amino-4-carbamoylbutanoic acid" RELATED [JCBN] synonym: "(R)-2,5-diamino-5-oxopentanoic acid" RELATED [ChEBI] synonym: "0" RELATED CHARGE [ChEBI] synonym: "146.069" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "146.14458" RELATED MASS [ChEBI] synonym: "C5H10N2O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "D-2-Aminoglutaramic acid" RELATED [KEGG_COMPOUND] synonym: "D-Glutamin" RELATED [ChEBI] synonym: "D-Glutamine" EXACT [KEGG_COMPOUND] synonym: "D-glutamine" EXACT IUPAC_NAME [IUPAC] synonym: "D-Glutaminsaeure-5-amid" RELATED [ChEBI] synonym: "DGN" RELATED [PDBeChem] synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1" RELATED InChI [ChEBI] synonym: "N[C@H](CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI] synonym: "ZDXPYRJPNDTMRX-GSVOUGTGSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1723796 "Beilstein" xref: CAS:5959-95-5 "KEGG COMPOUND" xref: DrugBank:DB02174 xref: ECMDB:ECMDB03423 xref: Gmelin:1318700 "Gmelin" xref: HMDB:HMDB03423 xref: KEGG:C00819 xref: MetaCyc:GLUTAMIDE xref: Patent:WO2011109119 xref: PDBeChem:DGN xref: PMID:21048866 "Europe PMC" xref: PMID:21182880 "Europe PMC" xref: PMID:22291598 "Europe PMC" xref: PMID:3697715 "Europe PMC" xref: PMID:7197365 "Europe PMC" xref: Reaxys:1723796 "Reaxys" xref: YMDB:YMDB00990 is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:28300 ! glutamine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:32672 ! D-glutaminate relationship: is_conjugate_base_of CHEBI:32673 ! D-glutaminium relationship: is_enantiomer_of CHEBI:18050 ! L-glutamine [Term] id: CHEBI:17062 name: primary aliphatic amine namespace: chebi_ontology alt_id: CHEBI:13431 alt_id: CHEBI:8749 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "30.034" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "30.04920" RELATED MASS [ChEBI] synonym: "CH4NR" RELATED FORMULA [ChEBI] synonym: "NC[*]" RELATED SMILES [ChEBI] synonym: "primary aliphatic amines" RELATED [ChEBI] synonym: "RCH2NH2" RELATED [KEGG_COMPOUND] synonym: "RCH2NH2" RELATED [ChEBI] xref: KEGG:C00375 is_a: CHEBI:32877 ! primary amine relationship: is_conjugate_base_of CHEBI:58001 ! primary aliphatic ammonium ion [Term] id: CHEBI:17076 name: streptomycin namespace: chebi_ontology alt_id: CHEBI:15119 alt_id: CHEBI:26784 alt_id: CHEBI:45745 alt_id: CHEBI:9284 def: "A amino cyclitol glycoside that consists of streptidine having a disaccharyl moiety attached at the 4-position. The parent of the streptomycin class" [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2,4-Diguanidino-3,5,6-trihydroxycyclohexyl 5-deoxy-2-O-(2-deoxy-2-methylamino-alpha-L-glucopyranosyl)-3-C-formyl-beta-L-lyxopentanofuranoside" RELATED [ChemIDplus] synonym: "581.266" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "581.57434" RELATED MASS [ChEBI] synonym: "[2-deoxy-2-(dimethylamino)-alpha-L-glucopyranosyl]-(1->2)-[5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl]-(1->4)-{N',N'''-[(1,3,5/2,4,6)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine}" RELATED [IUPAC] synonym: "C21H39N7O12" RELATED FORMULA [KEGG_COMPOUND] synonym: "CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N" RELATED SMILES [ChEBI] synonym: "InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1" RELATED InChI [ChEBI] synonym: "Kantrex" RELATED BRAND_NAME [DrugBank] synonym: "N,N'''-[(1R,2R,3S,4R,5R,6S)-4-{5-deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-formyl-alpha-L-lyxofuranosyloxy}-2,5,6-trihydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC] synonym: "SM" RELATED [KEGG_DRUG] synonym: "streomycin" RELATED [ChEBI] synonym: "STREPTOMYCIN" EXACT [PDBeChem] synonym: "streptomycin" RELATED INN [KEGG_DRUG] synonym: "UCSJYZPVAKXKNQ-HZYVHMACSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:74498 "Beilstein" xref: CAS:57-92-1 "ChemIDplus" xref: colombos:STREPTOMYCIN xref: colombos:STREPTOMYCIN\:+UNKNOWN xref: Drug_Central:2481 "DrugCentral" xref: DrugBank:DB01082 xref: HMDB:HMDB15214 xref: KEGG:C00413 xref: KEGG:D08531 xref: MetaCyc:STREPTOMYCIN xref: PDBeChem:SRY xref: Pesticides:streptomycin "Alan Wood's Pesticides" xref: PMID:11228320 "Europe PMC" xref: PMID:11905029 "Europe PMC" xref: PMID:12118520 "Europe PMC" xref: PMID:13030054 "Europe PMC" xref: PMID:13116094 "Europe PMC" xref: PMID:13136149 "Europe PMC" xref: PMID:13596285 "Europe PMC" xref: PMID:13691614 "Europe PMC" xref: PMID:13985260 "Europe PMC" xref: PMID:13990247 "Europe PMC" xref: PMID:14623118 "Europe PMC" xref: PMID:14828344 "Europe PMC" xref: PMID:14852338 "Europe PMC" xref: PMID:14939639 "Europe PMC" xref: PMID:15081082 "Europe PMC" xref: PMID:15137533 "Europe PMC" xref: PMID:15207172 "Europe PMC" xref: PMID:15686853 "Europe PMC" xref: PMID:15736038 "Europe PMC" xref: PMID:16904706 "Europe PMC" xref: PMID:17105735 "Europe PMC" xref: PMID:17238915 "Europe PMC" xref: PMID:17429930 "Europe PMC" xref: PMID:18173084 "Europe PMC" xref: PMID:18916143 "Europe PMC" xref: PMID:19052412 "Europe PMC" xref: PMID:19335957 "Europe PMC" xref: PMID:21350946 "Europe PMC" xref: PMID:21362244 "Europe PMC" xref: PMID:21593257 "Europe PMC" xref: PMID:21937264 "Europe PMC" xref: PMID:22101040 "Europe PMC" xref: Reaxys:74498 "Reaxys" xref: Wikipedia:Streptomycin is_a: CHEBI:26788 ! streptomycins is_a: CHEBI:87113 ! antibiotic antifungal drug is_a: CHEBI:87114 ! antibiotic fungicide relationship: has_functional_parent CHEBI:27405 ! streptidine relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: has_role CHEBI:86328 ! antifungal agrochemical relationship: is_conjugate_base_of CHEBI:58007 ! streptomycin(3+) [Term] id: CHEBI:17087 name: ketone namespace: chebi_ontology alt_id: CHEBI:13427 alt_id: CHEBI:13646 alt_id: CHEBI:24974 alt_id: CHEBI:6127 alt_id: CHEBI:8742 def: "A compound in which a carbonyl group is bonded to two carbon atoms: R2C=O (neither R may be H)." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "27.995" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "[*]C([*])=O" RELATED SMILES [ChEBI] synonym: "a ketone" RELATED [UniProt] synonym: "cetone" RELATED [ChEBI] synonym: "COR2" RELATED FORMULA [ChEBI] synonym: "Keton" RELATED [ChEBI] synonym: "Ketone" EXACT [KEGG_COMPOUND] synonym: "ketones" EXACT IUPAC_NAME [IUPAC] synonym: "ketones" RELATED [ChEBI] synonym: "R-CO-R'" RELATED [KEGG_COMPOUND] xref: KEGG:C01450 xref: Wikipedia:Ketone is_a: CHEBI:36586 ! carbonyl compound [Term] id: CHEBI:17115 name: L-serine namespace: chebi_ontology alt_id: CHEBI:13167 alt_id: CHEBI:21387 alt_id: CHEBI:45440 alt_id: CHEBI:45451 alt_id: CHEBI:45590 alt_id: CHEBI:45597 alt_id: CHEBI:45677 alt_id: CHEBI:6301 def: "The L-enantiomer of serine." [] subset: 3_STAR synonym: "(2S)-2-amino-3-hydroxypropanoic acid" RELATED [IUPAC] synonym: "(S)-(-)-serine" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-2-amino-3-hydroxypropanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(S)-alpha-Amino-beta-hydroxypropionic acid" RELATED [HMDB] synonym: "(S)-serine" RELATED [ChemIDplus] synonym: "0" RELATED CHARGE [ChEBI] synonym: "105.043" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "105.09262" RELATED MASS [ChEBI] synonym: "beta-Hydroxy-L-alanine" RELATED [HMDB] synonym: "beta-Hydroxyalanine" RELATED [HMDB] synonym: "C3H7NO3" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1" RELATED InChI [ChEBI] synonym: "L-(-)-serine" RELATED [NIST_Chemistry_WebBook] synonym: "L-2-Amino-3-hydroxypropionic acid" RELATED [KEGG_COMPOUND] synonym: "L-3-Hydroxy-2-aminopropionic acid" RELATED [HMDB] synonym: "L-3-Hydroxy-alanine" RELATED [KEGG_COMPOUND] synonym: "L-Ser" RELATED [DrugBank] synonym: "L-Serin" RELATED [ChEBI] synonym: "L-Serine" EXACT [KEGG_COMPOUND] synonym: "L-serine" EXACT IUPAC_NAME [IUPAC] synonym: "MTCFGRXMJLQNBG-REOHCLBHSA-N" RELATED InChIKey [ChEBI] synonym: "N[C@@H](CO)C(O)=O" RELATED SMILES [ChEBI] synonym: "S" RELATED [ChEBI] synonym: "Ser" RELATED [ChEBI] synonym: "SERINE" RELATED [PDBeChem] synonym: "Serine" RELATED [KEGG_COMPOUND] xref: Beilstein:1721404 "Beilstein" xref: CAS:56-45-1 "NIST Chemistry WebBook" xref: Drug_Central:4127 "DrugCentral" xref: DrugBank:DB00133 xref: ECMDB:ECMDB00187 xref: Gmelin:2570 "Gmelin" xref: HMDB:HMDB00187 xref: KEGG:C00065 xref: KEGG:D00016 xref: KNApSAcK:C00001393 xref: MetaCyc:SER xref: PDBeChem:SER xref: PMID:1650428 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:19062365 "Europe PMC" xref: PMID:21956576 "Europe PMC" xref: PMID:22265470 "Europe PMC" xref: PMID:22393170 "Europe PMC" xref: PMID:22547037 "Europe PMC" xref: PMID:22566084 "Europe PMC" xref: PMID:22566694 "Europe PMC" xref: Reaxys:1721404 "Reaxys" xref: Wikipedia:L-serine xref: YMDB:YMDB00112 is_a: CHEBI:17822 ! serine is_a: CHEBI:26650 ! serine family amino acid relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32836 ! L-serinate relationship: is_conjugate_base_of CHEBI:32837 ! L-serinium relationship: is_enantiomer_of CHEBI:16523 ! D-serine relationship: is_tautomer_of CHEBI:33384 ! L-serine zwitterion [Term] id: CHEBI:17120 name: hexanoate namespace: chebi_ontology alt_id: CHEBI:14398 alt_id: CHEBI:24569 def: "A short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid)." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "1-hexanoate" RELATED [ChEBI] synonym: "1-pentacarboxylate" RELATED [ChEBI] synonym: "1-pentanecarboxylate" RELATED [ChEBI] synonym: "115.076" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "115.15034" RELATED MASS [ChEBI] synonym: "butylacetate" RELATED [ChEBI] synonym: "C6H11O2" RELATED FORMULA [ChEBI] synonym: "caproate" RELATED [ChEBI] synonym: "capronate" RELATED [ChEBI] synonym: "CCCCCC([O-])=O" RELATED SMILES [ChEBI] synonym: "CH3-[CH2]4-COO(-)" RELATED [IUPAC] synonym: "FUZZWVXGSFPDMH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "hexanoate" EXACT [UniProt] synonym: "hexanoate" EXACT IUPAC_NAME [IUPAC] synonym: "hexoate" RELATED [ChEBI] synonym: "hexylate" RELATED [ChEBI] synonym: "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1" RELATED InChI [ChEBI] synonym: "n-caproate" RELATED [ChEBI] synonym: "n-hexanoate" RELATED [ChEBI] synonym: "n-hexoate" RELATED [ChEBI] synonym: "n-hexylate" RELATED [ChEBI] synonym: "nPnCO2 anion" RELATED [NIST_Chemistry_WebBook] synonym: "pentanecarboxylate" RELATED [ChEBI] synonym: "pentylformate" RELATED [ChEBI] xref: Beilstein:3601453 "Beilstein" xref: CAS:151-33-7 "Beilstein" xref: ECMDB:ECMDB21229 xref: Gmelin:326340 "Gmelin" xref: KEGG:C01585 "ChEBI" xref: MetaCyc:HEXANOATE is_a: CHEBI:58951 ! short-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:78116 ! fatty acid anion 6:0 relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30776 ! hexanoic acid [Term] id: CHEBI:17126 name: carnitine namespace: chebi_ontology alt_id: CHEBI:11817 alt_id: CHEBI:13947 alt_id: CHEBI:20047 alt_id: CHEBI:23038 def: "An amino-acid betaine that is butanoate substituted with a hydroxy group at position C-3 and a trimethylammonium group at C-4." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "161.105" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "161.19894" RELATED MASS [ChEBI] synonym: "3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC] synonym: "C7H15NO3" RELATED FORMULA [ChEBI] synonym: "C[N+](C)(C)CC(O)CC([O-])=O" RELATED SMILES [ChEBI] synonym: "carnitine" EXACT [UniProt] synonym: "D,L-carnitine" RELATED [MetaCyc] synonym: "InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3" RELATED InChI [ChEBI] synonym: "PHIQHXFUZVPYII-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1866665 "Beilstein" xref: CAS:461-06-3 "ChemIDplus" xref: DrugBank:DB02648 xref: KEGG:C00487 "ChEBI" xref: MetaCyc:DL-CARNITINE xref: Patent:US4255449 xref: Patent:US4315944 xref: PMID:22770225 "Europe PMC" xref: PMID:23868375 "Europe PMC" xref: Reaxys:1866665 "Reaxys" xref: Wikipedia:Carnitine is_a: CHEBI:22860 ! amino-acid betaine relationship: has_functional_parent CHEBI:17968 ! butyrate relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:3424 ! carnitinium [Term] id: CHEBI:17137 name: hydrogensulfite namespace: chebi_ontology alt_id: CHEBI:13367 alt_id: CHEBI:5598 subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "80.965" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "81.07214" RELATED MASS [ChEBI] synonym: "[SO2(OH)](-)" RELATED [IUPAC] synonym: "Bisulfite" RELATED [KEGG_COMPOUND] synonym: "bisulfite" RELATED [ChemIDplus] synonym: "bisulphite" RELATED [ChemIDplus] synonym: "HO3S" RELATED FORMULA [KEGG_COMPOUND] synonym: "HSO3(-)" RELATED [IUPAC] synonym: "HSO3-" RELATED [KEGG_COMPOUND] synonym: "Hydrogen sulfite" RELATED [KEGG_COMPOUND] synonym: "hydrogen sulfite(1-)" RELATED [ChemIDplus] synonym: "hydrogen(trioxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogensulfite(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentrioxosulfate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentrioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrosulfite anion" RELATED [ChemIDplus] synonym: "hydroxidodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI] synonym: "LSNNMFCWUKXFEE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "monohydrogentrioxosulfate" EXACT IUPAC_NAME [IUPAC] synonym: "OS([O-])=O" RELATED SMILES [ChEBI] xref: CAS:15181-46-1 "ChemIDplus" xref: Gmelin:1455 "Gmelin" xref: KEGG:C11481 xref: PDBeChem:SO3 is_a: CHEBI:33482 ! sulfur oxoanion relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:17359 ! sulfite relationship: is_conjugate_base_of CHEBI:48854 ! sulfurous acid [Term] id: CHEBI:17146 name: anhydrotetracycline namespace: chebi_ontology alt_id: CHEBI:13833 alt_id: CHEBI:22559 alt_id: CHEBI:2728 subset: 3_STAR synonym: "(4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "426.143" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "426.41936" RELATED MASS [ChEBI] synonym: "[H][C@@]12Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI] synonym: "Anhydrotetracycline" EXACT [KEGG_COMPOUND] synonym: "C22H22N2O7" RELATED FORMULA [KEGG_COMPOUND] synonym: "CXCVEERYMJZMMM-DOCRCCHOSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1" RELATED InChI [ChEBI] xref: colombos:ANHYDROTETRACYCLIN xref: KEGG:C02811 xref: PDBeChem:TDC is_a: CHEBI:26895 ! tetracyclines relationship: is_tautomer_of CHEBI:58032 ! anhydrotetracycline zwitterion [Term] id: CHEBI:17148 name: putrescine namespace: chebi_ontology alt_id: CHEBI:14972 alt_id: CHEBI:26405 alt_id: CHEBI:45092 alt_id: CHEBI:8650 def: "A four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,4-Butanediamine" RELATED [KEGG_COMPOUND] synonym: "1,4-butylenediamine" RELATED [ChemIDplus] synonym: "1,4-DIAMINOBUTANE" RELATED [PDBeChem] synonym: "1,4-tetramethylenediamine" RELATED [NIST_Chemistry_WebBook] synonym: "88.100" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "88.15150" RELATED MASS [ChEBI] synonym: "Butane-1,4-diamine" RELATED [KEGG_COMPOUND] synonym: "butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "butylenediamine" RELATED [ChemIDplus] synonym: "C4H12N2" RELATED FORMULA [KEGG_COMPOUND] synonym: "H2N(CH2)4NH2" RELATED [NIST_Chemistry_WebBook] synonym: "InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2" RELATED InChI [ChEBI] synonym: "KIDHWZJUCRJVML-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "NCCCCN" RELATED SMILES [ChEBI] synonym: "Putrescin" RELATED [ChEBI] synonym: "putrescina" RELATED [ChEBI] synonym: "Putrescine" EXACT [KEGG_COMPOUND] synonym: "Putreszin" RELATED [ChEBI] synonym: "Tetramethylendiamin" RELATED [ChEBI] synonym: "Tetramethylenediamine" RELATED [KEGG_COMPOUND] xref: Beilstein:605282 "Beilstein" xref: CAS:110-60-1 "ChemIDplus" xref: DrugBank:DB01917 xref: ECMDB:ECMDB01414 xref: Gmelin:1715 "Gmelin" xref: HMDB:HMDB01414 xref: KEGG:C00134 xref: KNApSAcK:C00001428 xref: MetaCyc:PUTRESCINE xref: PDBeChem:PUT xref: PMID:12053479 "Europe PMC" xref: PMID:15453685 "Europe PMC" xref: PMID:16346523 "Europe PMC" xref: PMID:18721677 "Europe PMC" xref: PMID:22735334 "Europe PMC" xref: PMID:24331418 "Europe PMC" xref: PMID:24820075 "Europe PMC" xref: PMID:24864091 "Europe PMC" xref: Reaxys:605282 "Reaxys" xref: Wikipedia:Putrescine xref: YMDB:YMDB00132 is_a: CHEBI:35411 ! alkane-alpha,omega-diamine relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:326268 ! 1,4-butanediammonium [Term] id: CHEBI:17158 name: methylglyoxal namespace: chebi_ontology alt_id: CHEBI:11643 alt_id: CHEBI:14599 alt_id: CHEBI:25303 alt_id: CHEBI:6875 def: "A 2-oxo aldehyde derived from propanal." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,2-propanedione" RELATED [NIST_Chemistry_WebBook] synonym: "2-Ketopropionaldehyde" RELATED [KEGG_COMPOUND] synonym: "2-Oxopropanal" RELATED [KEGG_COMPOUND] synonym: "2-oxopropanal" EXACT IUPAC_NAME [IUPAC] synonym: "2-oxopropanal" RELATED [UniProt] synonym: "2-oxopropionaldehyde" RELATED [ChemIDplus] synonym: "72.021" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "72.06266" RELATED MASS [ChEBI] synonym: "[H]C(=O)C(C)=O" RELATED SMILES [ChEBI] synonym: "acetylformaldehyde" RELATED [ChemIDplus] synonym: "acetylformyl" RELATED [NIST_Chemistry_WebBook] synonym: "AIJULSRZWUXGPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "alpha-ketopropionaldehyde" RELATED [NIST_Chemistry_WebBook] synonym: "C3H4O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "CH3COCHO" RELATED [NIST_Chemistry_WebBook] synonym: "InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3" RELATED InChI [ChEBI] synonym: "Methylglyoxal" EXACT [KEGG_COMPOUND] synonym: "Pyruvaldehyde" RELATED [KEGG_COMPOUND] synonym: "Pyruvic aldehyde" RELATED [KEGG_COMPOUND] xref: Beilstein:906750 "Beilstein" xref: CAS:78-98-8 "KEGG COMPOUND" xref: KEGG:C00546 xref: KNApSAcK:C00007562 xref: PMID:10373458 "Europe PMC" xref: PMID:10723098 "Europe PMC" xref: PMID:11504881 "Europe PMC" xref: PMID:15520007 "Europe PMC" xref: PMID:17103372 "Europe PMC" xref: PMID:19202315 "Europe PMC" xref: PMID:20096340 "Europe PMC" xref: PMID:22983866 "Europe PMC" xref: PMID:23543734 "Europe PMC" xref: PMID:23845007 "Europe PMC" xref: PMID:24040205 "Europe PMC" xref: PMID:24168114 "Europe PMC" xref: PMID:26861824 "Europe PMC" xref: PMID:9506998 "Europe PMC" xref: Reaxys:906750 "Reaxys" xref: Wikipedia:Methylglyoxal is_a: CHEBI:26282 ! propanals is_a: CHEBI:27659 ! 2-oxo aldehyde relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:17188 name: nucleoside 5'-monophosphate namespace: chebi_ontology alt_id: CHEBI:14676 alt_id: CHEBI:25607 alt_id: CHEBI:7439 alt_id: CHEBI:7653 alt_id: CHEBI:7654 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "213.016" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "C5H10O7PR" RELATED FORMULA [ChEBI] synonym: "NMP" RELATED [KEGG_COMPOUND] synonym: "Nucleoside monophosphate" RELATED [KEGG_COMPOUND] synonym: "nucleoside monophosphate" RELATED [ChEBI] synonym: "nucleoside monophosphates" RELATED [ChEBI] synonym: "Nucleoside phosphate" RELATED [KEGG_COMPOUND] synonym: "O[C@H]1[C@H]([*])O[C@H](COP(O)(O)=O)[C@H]1O" RELATED SMILES [ChEBI] xref: KEGG:C01329 xref: KEGG:C02520 is_a: CHEBI:25608 ! nucleoside phosphate relationship: is_conjugate_acid_of CHEBI:58043 ! nucleoside 5'-monophosphate(2-) [Term] id: CHEBI:17196 name: L-asparagine namespace: chebi_ontology alt_id: CHEBI:13083 alt_id: CHEBI:21242 alt_id: CHEBI:40902 alt_id: CHEBI:6191 def: "An optically active form of asparagine having L-configuration." [] subset: 3_STAR synonym: "(2S)-2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC] synonym: "(2S)-2-amino-3-carbamoylpropanoic acid" RELATED [JCBN] synonym: "(S)-2-amino-3-carbamoylpropanoic acid" RELATED [ChEBI] synonym: "(S)-Asparagine" RELATED [DrugBank] synonym: "0" RELATED CHARGE [ChEBI] synonym: "132.053" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "132.11800" RELATED MASS [ChEBI] synonym: "2-Aminosuccinamic acid" RELATED [KEGG_COMPOUND] synonym: "alpha-aminosuccinamic acid" RELATED [ChemIDplus] synonym: "Asn" RELATED [NIST_Chemistry_WebBook] synonym: "ASPARAGINE" RELATED [PDBeChem] synonym: "Aspartamic acid" RELATED [DrugBank] synonym: "C4H8N2O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "DCXYFEDJOCDNAF-REOHCLBHSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1" RELATED InChI [ChEBI] synonym: "L-2-aminosuccinamic acid" RELATED [ChemIDplus] synonym: "L-Asparagin" RELATED [ChEBI] synonym: "L-Asparagine" EXACT [KEGG_COMPOUND] synonym: "L-asparagine" EXACT IUPAC_NAME [IUPAC] synonym: "L-aspartic acid beta-amide" RELATED [ChEBI] synonym: "N" RELATED [NIST_Chemistry_WebBook] synonym: "N[C@@H](CC(N)=O)C(O)=O" RELATED SMILES [ChEBI] xref: Beilstein:1723527 "Beilstein" xref: CAS:70-47-3 "NIST Chemistry WebBook" xref: Drug_Central:4126 "DrugCentral" xref: DrugBank:DB00174 xref: ECMDB:ECMDB00168 xref: Gmelin:3334 "Gmelin" xref: HMDB:HMDB00168 xref: KEGG:C00152 xref: KNApSAcK:C00001341 xref: MetaCyc:ASN xref: PDBeChem:ASN xref: PMID:12142634 "Europe PMC" xref: PMID:15907185 "Europe PMC" xref: PMID:16190636 "Europe PMC" xref: PMID:16368161 "Europe PMC" xref: PMID:16668324 "Europe PMC" xref: PMID:17497286 "Europe PMC" xref: PMID:21800258 "Europe PMC" xref: PMID:21854356 "Europe PMC" xref: PMID:22513289 "Europe PMC" xref: Reaxys:1723527 "Reaxys" xref: Wikipedia:Asparagine xref: YMDB:YMDB00226 is_a: CHEBI:22653 ! asparagine is_a: CHEBI:22658 ! aspartate family amino acid relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:32650 ! L-asparaginate relationship: is_conjugate_base_of CHEBI:32651 ! L-asparaginium relationship: is_enantiomer_of CHEBI:28159 ! D-asparagine relationship: is_tautomer_of CHEBI:58048 ! L-asparagine zwitterion [Term] id: CHEBI:17230 name: homocysteine namespace: chebi_ontology alt_id: CHEBI:14408 alt_id: CHEBI:5751 def: "A sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "135.035" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "135.18580" RELATED MASS [ChEBI] synonym: "2-Amino-4-mercaptobutyric acid" RELATED [KEGG_COMPOUND] synonym: "2-amino-4-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "C4H9NO2S" RELATED FORMULA [KEGG_COMPOUND] synonym: "FFFHZYDWPBMWHY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Hcy" RELATED [IUPAC] synonym: "Homocysteine" EXACT [KEGG_COMPOUND] synonym: "homocysteine" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)" RELATED InChI [ChEBI] synonym: "NC(CCS)C(O)=O" RELATED SMILES [ChEBI] xref: HMDB:HMDB00742 xref: KEGG:C05330 xref: PMID:11133260 "Europe PMC" xref: PMID:16596805 "Europe PMC" xref: PMID:18370634 "Europe PMC" xref: Wikipedia:Homocysteine is_a: CHEBI:24610 ! homocysteines is_a: CHEBI:26834 ! sulfur-containing amino acid relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:66952 ! homocysteinate relationship: is_tautomer_of CHEBI:58065 ! homocysteine zwitterion [Term] id: CHEBI:17234 name: glucose namespace: chebi_ontology alt_id: CHEBI:14313 alt_id: CHEBI:24277 alt_id: CHEBI:33929 alt_id: CHEBI:5418 def: "An aldohexose used as a source of energy and metabolic intermediate." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "180.15588" RELATED MASS [ChEBI] synonym: "C6H12O6" RELATED FORMULA [KEGG_COMPOUND] synonym: "DL-glucose" RELATED [ChEBI] synonym: "Glc" RELATED [JCBN] synonym: "gluco-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "Glucose" EXACT [KEGG_COMPOUND] synonym: "glucose" EXACT IUPAC_NAME [IUPAC] synonym: "Glukose" RELATED [ChEBI] xref: CAS:50-99-7 "KEGG COMPOUND" xref: colombos:GLUCOSE xref: KEGG:C00293 xref: Wikipedia:Glucose is_a: CHEBI:33917 ! aldohexose relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: MCO:0000858 MCO:0000864 ! sucrose 15% carbon source [Term] id: CHEBI:17258 name: 7H-purine namespace: chebi_ontology alt_id: CHEBI:14968 alt_id: CHEBI:8639 def: "The 7H-tautomer of purine." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "120.044" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "120.11222" RELATED MASS [ChEBI] synonym: "7H-purine" EXACT IUPAC_NAME [IUPAC] synonym: "c1ncc2[nH]cnc2n1" RELATED SMILES [ChEBI] synonym: "C5H4N4" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)" RELATED InChI [ChEBI] synonym: "KDCGOANMDULRCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Purine" RELATED [KEGG_COMPOUND] synonym: "purine" RELATED [UniProt] synonym: "Purine base" RELATED [KEGG_COMPOUND] xref: Beilstein:3200 "Beilstein" xref: Gmelin:601779 "Gmelin" xref: HMDB:HMDB01366 xref: KEGG:C15587 xref: Reaxys:3200 "Reaxys" is_a: CHEBI:35584 ! purine relationship: is_tautomer_of CHEBI:35586 ! 1H-purine relationship: is_tautomer_of CHEBI:35588 ! 3H-purine relationship: is_tautomer_of CHEBI:35589 ! 9H-purine [Term] id: CHEBI:17272 name: propionate namespace: chebi_ontology alt_id: CHEBI:14903 alt_id: CHEBI:26290 def: "The conjugate base of propionic acid; a key precursor in lipid biosynthesis." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "73.029" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "73.07060" RELATED MASS [ChEBI] synonym: "C3H5O2" RELATED FORMULA [ChEBI] synonym: "carboxylatoethane" RELATED [ChEBI] synonym: "CCC([O-])=O" RELATED SMILES [ChEBI] synonym: "CH3-CH2-COO(-)" RELATED [IUPAC] synonym: "EtCO2 anion" RELATED [NIST_Chemistry_WebBook] synonym: "ethanecarboxylate" RELATED [ChEBI] synonym: "ethylformate" RELATED [ChEBI] synonym: "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1" RELATED InChI [ChEBI] synonym: "metacetonate" RELATED [ChEBI] synonym: "methylacetate" RELATED [ChEBI] synonym: "propanate" RELATED [ChEBI] synonym: "propanoate" EXACT IUPAC_NAME [IUPAC] synonym: "propanoate" RELATED [UniProt] synonym: "propanoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "propionate" EXACT [IUPAC] synonym: "pseudoacetate" RELATED [ChEBI] synonym: "XBDQKXXYIPTUBI-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:3587503 "Beilstein" xref: CAS:72-03-7 "NIST Chemistry WebBook" xref: Gmelin:1820 "Gmelin" xref: KEGG:C00163 "ChEBI" xref: PMID:17951291 "Europe PMC" xref: PMID:18375549 "Europe PMC" xref: PMID:2647392 "Europe PMC" xref: UM-BBD_compID:c0277 "ChEBI" is_a: CHEBI:78113 ! fatty acid anion 3:0 relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30768 ! propionic acid [Term] id: CHEBI:17289 name: homoserine lactone namespace: chebi_ontology alt_id: CHEBI:1017 alt_id: CHEBI:11522 alt_id: CHEBI:19468 alt_id: CHEBI:30656 def: "A butan-4-olide having an amino substituent at the 2-position." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "101.048" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "101.10392" RELATED MASS [ChEBI] synonym: "2-Aminobutan-4-olide" RELATED [KEGG_COMPOUND] synonym: "3-amino-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-amino-gamma-butyrolactone" RELATED [ChEBI] synonym: "C4H7NO2" RELATED FORMULA [KEGG_COMPOUND] synonym: "Homoserine lactone" EXACT [KEGG_COMPOUND] synonym: "homoserine lactone" EXACT IUPAC_NAME [IUPAC] synonym: "HSL" RELATED [ChEBI] synonym: "Hsl" RELATED [IUPAC] synonym: "HSLs" RELATED [ChEBI] synonym: "InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2" RELATED InChI [ChEBI] synonym: "NC1CCOC1=O" RELATED SMILES [ChEBI] synonym: "QJPWUUJVYOJNMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:80584 "Beilstein" xref: CAS:1192-20-7 "ChemIDplus" xref: DrugBank:DB02624 xref: KEGG:C02926 xref: MetaCyc:HOMOSERINE-LACTONE xref: PMID:7545940 "Europe PMC" xref: Reaxys:80584 "Reaxys" is_a: CHEBI:22950 ! butan-4-olide is_a: CHEBI:50994 ! primary amino compound relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_base_of CHEBI:58093 ! homoserinium lactone [Term] id: CHEBI:17296 name: aniline namespace: chebi_ontology alt_id: CHEBI:13834 alt_id: CHEBI:22561 alt_id: CHEBI:2732 alt_id: CHEBI:40796 def: "A primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "93.058" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "93.12650" RELATED MASS [ChEBI] synonym: "aminobenzene" RELATED [ChemIDplus] synonym: "aminophen" RELATED [ChemIDplus] synonym: "Anilin" RELATED [NIST_Chemistry_WebBook] synonym: "ANILINE" EXACT [PDBeChem] synonym: "Aniline" EXACT [KEGG_COMPOUND] synonym: "aniline" EXACT [UniProt] synonym: "aniline" EXACT IUPAC_NAME [IUPAC] synonym: "Benzenamine" RELATED [KEGG_COMPOUND] synonym: "benzeneamine" RELATED [NIST_Chemistry_WebBook] synonym: "C6H7N" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" RELATED InChI [ChEBI] synonym: "kyanol" RELATED [NIST_Chemistry_WebBook] synonym: "Nc1ccccc1" RELATED SMILES [ChEBI] synonym: "PAYRUJLWNCNPSJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Phenylamine" RELATED [KEGG_COMPOUND] xref: Beilstein:605631 "Beilstein" xref: CAS:62-53-3 "ChemIDplus" xref: DrugBank:DB06728 xref: Gmelin:2796 "Gmelin" xref: HMDB:HMDB03012 xref: KEGG:C00292 xref: MetaCyc:ANILINE xref: PDBeChem:ANL xref: PMID:11304127 "Europe PMC" xref: PMID:17135213 "Europe PMC" xref: PMID:23821252 "Europe PMC" xref: PMID:3779628 "Europe PMC" xref: PMID:6205897 "Europe PMC" xref: Reaxys:605631 "Reaxys" xref: Wikipedia:Aniline is_a: CHEBI:22562 ! anilines is_a: CHEBI:50471 ! primary arylamine [Term] id: CHEBI:17301 name: glucaric acid namespace: chebi_ontology alt_id: CHEBI:24258 alt_id: CHEBI:5393 def: "A hexaric acid derived by oxidation of sugar such as glucose with nitric acid." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "210.13880" RELATED MASS [ChEBI] synonym: "C6H10O8" RELATED FORMULA [KEGG_COMPOUND] synonym: "Glucaric acid" EXACT [KEGG_COMPOUND] synonym: "glucaric acid" EXACT IUPAC_NAME [IUPAC] synonym: "glucosaccharic acid" RELATED [ChemIDplus] synonym: "saccharic acid" RELATED [ChEBI] synonym: "tetrahydroxyadipic acid" RELATED [ChemIDplus] xref: Beilstein:1728123 "Beilstein" xref: CAS:25525-21-7 "ChemIDplus" xref: DrugBank:DB03603 xref: HMDB:HMDB00663 xref: KEGG:C00767 xref: PMID:6526537 "Europe PMC" xref: Reaxys:1728123 "Reaxys" is_a: CHEBI:24577 ! hexaric acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:35392 ! glucarate(1-) [Term] id: CHEBI:17306 name: maltose namespace: chebi_ontology alt_id: CHEBI:14568 alt_id: CHEBI:25144 alt_id: CHEBI:6668 def: "A glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose" RELATED [KEGG_COMPOUND] synonym: "342.116" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "342.29648" RELATED MASS [ChEBI] synonym: "4-(alpha-D-glucopyranosido)-alpha-glucopyranose" RELATED [NIST_Chemistry_WebBook] synonym: "4-(alpha-D-glucosido)-D-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "4-O-alpha-D-glucopyranosyl-D-glucopyranose" RELATED [IUPAC] synonym: "4-O-alpha-D-glucopyranosyl-D-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-D-Glcp-(1->4)-D-Glcp" RELATED [IUPAC] synonym: "alpha-D-Glucopyranosyl-(1->4)-D-glucopyranose" RELATED [KEGG_COMPOUND] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-malt sugar" RELATED [NIST_Chemistry_WebBook] synonym: "C12H22O11" RELATED FORMULA [KEGG_COMPOUND] synonym: "Cextromaltose" RELATED [NIST_Chemistry_WebBook] synonym: "D-(+)-maltose" RELATED [ChemIDplus] synonym: "D-maltose" RELATED [NIST_Chemistry_WebBook] synonym: "GUBGYTABKSRVRQ-PICCSMPSSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1" RELATED InChI [ChEBI] synonym: "Malt sugar" RELATED [KEGG_COMPOUND] synonym: "maltobiose" RELATED [NIST_Chemistry_WebBook] synonym: "Maltose" EXACT [KEGG_COMPOUND] synonym: "maltose" EXACT [UniProt] synonym: "Malzzucker" RELATED [ChEBI] synonym: "OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI] xref: Beilstein:1292747 "Beilstein" xref: CAS:69-79-4 "NIST Chemistry WebBook" xref: DrugBank:DB03323 xref: KEGG:C00208 xref: KEGG:D00044 xref: KEGG:G00275 xref: KNApSAcK:C00001140 xref: PMID:16332759 "Europe PMC" xref: PMID:17723085 "Europe PMC" xref: PMID:22094343 "Europe PMC" xref: PMID:22185612 "Europe PMC" xref: PMID:22246222 "Europe PMC" xref: PMID:22252265 "Europe PMC" xref: PMID:22411612 "Europe PMC" xref: PMID:22424089 "Europe PMC" xref: PMID:22451670 "Europe PMC" xref: PMID:22469630 "Europe PMC" xref: PMID:22529943 "Europe PMC" xref: PMID:22573161 "Europe PMC" xref: PMID:22669197 "Europe PMC" xref: Reaxys:1292747 "Reaxys" xref: Wikipedia:Maltose is_a: CHEBI:17593 ! maltooligosaccharide is_a: CHEBI:24405 ! glycosylglucose relationship: has_role CHEBI:50505 ! sweetening agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:17315 name: D-glucosamine namespace: chebi_ontology alt_id: CHEBI:12961 def: "An amino sugar whose structure comprises D-glucose having an amino substituent at position 2." [] subset: 3_STAR synonym: "2-amino-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC] synonym: "2-amino-D-2-deoxyglucose" RELATED [ChEBI] synonym: "2-deoxy-2-amino-D-glucose" RELATED [ChEBI] synonym: "C6H13NO5" RELATED FORMULA [ChEBI] synonym: "D-GlcN" RELATED [JCBN] synonym: "D-glucosamine" EXACT IUPAC_NAME [IUPAC] xref: HMDB:HMDB01514 xref: PMID:19067146 "Europe PMC" xref: PMID:59831 "Europe PMC" xref: Reaxys:1724602 "Reaxys" is_a: CHEBI:5417 ! glucosamine relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:17326 name: nucleoside triphosphate namespace: chebi_ontology alt_id: CHEBI:13411 alt_id: CHEBI:14677 alt_id: CHEBI:25610 alt_id: CHEBI:7442 alt_id: CHEBI:7655 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "372.949" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "388.09680" RELATED MASS [ChEBI] synonym: "C5H12O13P3R" RELATED FORMULA [ChEBI] synonym: "C[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI] synonym: "NTP" RELATED [KEGG_COMPOUND] synonym: "Nucleoside triphosphate" EXACT [KEGG_COMPOUND] synonym: "nucleoside triphosphates" RELATED [ChEBI] xref: KEGG:C00201 is_a: CHEBI:25608 ! nucleoside phosphate relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:58104 ! nucleoside triphosphate(3-) [Term] id: CHEBI:17334 name: penicillin namespace: chebi_ontology alt_id: CHEBI:14742 alt_id: CHEBI:25869 alt_id: CHEBI:7961 def: "Any member of the group of substituted penams containing two methyl substituents at position 2, a carboxylate substituent at position 3 and a carboxamido group at position 6." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "243.044" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "243.26000" RELATED MASS [ChEBI] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C(O)=O" RELATED SMILES [ChEBI] synonym: "C9H11N2O4SR" RELATED FORMULA [ChEBI] synonym: "Penicillin" EXACT [KEGG_COMPOUND] synonym: "penicillins" EXACT IUPAC_NAME [IUPAC] synonym: "penicillins" RELATED [ChEBI] xref: KEGG:C00395 xref: PMID:11851248 "Europe PMC" xref: PMID:12833570 "Europe PMC" xref: PMID:1502708 "Europe PMC" xref: PMID:16033609 "Europe PMC" xref: PMID:7061385 "Europe PMC" xref: PMID:7798534 "Europe PMC" xref: Wikipedia:Penicillin is_a: CHEBI:25865 ! penicillanic acids relationship: has_functional_parent CHEBI:16705 ! 6-aminopenicillanic acid relationship: is_conjugate_acid_of CHEBI:51356 ! penicillinate anion [Term] id: CHEBI:17348 name: D-aldohexose 6-phosphate namespace: chebi_ontology alt_id: CHEBI:12991 def: "Any D-aldose having a six-carbon chain with a phosphate group at C-6." [] subset: 3_STAR synonym: "6-O-phosphono-D-glycero-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "C6H13O9P" RELATED FORMULA [ChEBI] synonym: "D-glycero-hexose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:2559 ! aldohexose 6-phosphate is_a: CHEBI:4195 ! D-hexose 6-phosphate [Term] id: CHEBI:17359 name: sulfite namespace: chebi_ontology alt_id: CHEBI:15139 alt_id: CHEBI:45548 def: "Sulfite is an inorganic anion, which is the conjugate base of hydrogen sulfite." [] subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "79.957" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "80.06420" RELATED MASS [ChEBI] synonym: "[O-]S([O-])=O" RELATED SMILES [ChEBI] synonym: "[SO3](2-)" RELATED [IUPAC] synonym: "InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI] synonym: "LSNNMFCWUKXFEE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] synonym: "O3S" RELATED FORMULA [ChEBI] synonym: "SO3" RELATED [ChEBI] synonym: "SO3(2-)" RELATED [IUPAC] synonym: "sulfite" EXACT IUPAC_NAME [IUPAC] synonym: "sulfite" EXACT [UniProt] synonym: "SULFITE ION" RELATED [PDBeChem] synonym: "sulphite" RELATED [ChEBI] synonym: "trioxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14265-45-3 "ChemIDplus" xref: Gmelin:1449 "Gmelin" xref: PDBeChem:SO3 is_a: CHEBI:33482 ! sulfur oxoanion is_a: CHEBI:48154 ! sulfur oxide is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_base_of CHEBI:17137 ! hydrogensulfite [Term] id: CHEBI:17368 name: hypoxanthine namespace: chebi_ontology alt_id: CHEBI:14431 alt_id: CHEBI:24762 alt_id: CHEBI:43237 alt_id: CHEBI:5841 def: "A purine nucleobase that consists of purine bearing an oxo substituent at position 6." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC] synonym: "136.039" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "136.11162" RELATED MASS [ChEBI] synonym: "6(1H)-purinone" RELATED [NIST_Chemistry_WebBook] synonym: "6-oxopurine" RELATED [NIST_Chemistry_WebBook] synonym: "9H-purin-6(1H)-one" RELATED [NIST_Chemistry_WebBook] synonym: "C5H4N4O" RELATED FORMULA [KEGG_COMPOUND] synonym: "FDGQSTZJBFJUBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Hyp" RELATED [CBN] synonym: "HYPOXANTHINE" EXACT [PDBeChem] synonym: "Hypoxanthine" EXACT [KEGG_COMPOUND] synonym: "hypoxanthine" EXACT [UniProt] synonym: "InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)" RELATED InChI [ChEBI] synonym: "O=c1[nH]cnc2nc[nH]c12" RELATED SMILES [ChEBI] synonym: "purin-6(1H)-one" RELATED [NIST_Chemistry_WebBook] synonym: "Purine-6-ol" RELATED [KEGG_COMPOUND] xref: Beilstein:5811 "Beilstein" xref: CAS:68-94-0 "ChemIDplus" xref: DrugBank:DB04076 xref: ECMDB:ECMDB00157 xref: Gmelin:464558 "Gmelin" xref: HMDB:HMDB00157 xref: KEGG:C00262 xref: KNApSAcK:C00001502 xref: MetaCyc:HYPOXANTHINE xref: PDBeChem:HPA xref: PMID:14253484 "Europe PMC" xref: PMID:22735334 "Europe PMC" xref: PMID:23400363 "Europe PMC" xref: PMID:23670363 "Europe PMC" xref: Reaxys:5811 "Reaxys" xref: Wikipedia:Hypoxanthine xref: YMDB:YMDB00555 is_a: CHEBI:25810 ! oxopurine is_a: CHEBI:26386 ! purine nucleobase is_a: CHEBI:67142 ! nucleobase analogue relationship: has_role CHEBI:78675 ! fundamental metabolite [Term] id: CHEBI:17393 name: D-allose namespace: chebi_ontology alt_id: CHEBI:12906 alt_id: CHEBI:20900 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "180.15588" RELATED MASS [ChEBI] synonym: "C6H12O6" RELATED FORMULA [ChEBI] synonym: "D-All" RELATED [JCBN] synonym: "D-allo-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "D-allose" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:17608 ! D-aldohexose is_a: CHEBI:37690 ! allose [Term] id: CHEBI:17418 name: valeric acid namespace: chebi_ontology alt_id: CHEBI:113448 alt_id: CHEBI:27263 alt_id: CHEBI:27264 alt_id: CHEBI:43606 alt_id: CHEBI:44803 alt_id: CHEBI:7980 def: "A straight-chain saturated fatty acid containing five carbon atoms." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-butanecarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "1-butanecarboxylic acid" RELATED [ChemIDplus] synonym: "102.068" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "102.068" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "102.13170" RELATED MASS [ChEBI] synonym: "C5H10O2" RELATED FORMULA [ChEBI] synonym: "CCCCC(O)=O" RELATED SMILES [ChEBI] synonym: "CH3-[CH2]3-COOH" RELATED [IUPAC] synonym: "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)" RELATED InChI [ChEBI] synonym: "n-BuCOOH" RELATED [ChEBI] synonym: "n-Pentanoate" RELATED [KEGG_COMPOUND] synonym: "n-pentanoic acid" RELATED [ChemIDplus] synonym: "n-Valeric acid" RELATED [KEGG_COMPOUND] synonym: "n-valeric acid" RELATED [ChemIDplus] synonym: "NQPDZGIKBAWPEJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Pentanoate" RELATED [KEGG_COMPOUND] synonym: "PENTANOIC ACID" RELATED [PDBeChem] synonym: "Pentanoic acid" RELATED [KEGG_COMPOUND] synonym: "pentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "pentoic acid" RELATED [ChEBI] synonym: "propylacetic acid" RELATED [ChemIDplus] synonym: "Valerate" RELATED [KEGG_COMPOUND] synonym: "Valerianic acid" RELATED [KEGG_COMPOUND] synonym: "Valeriansaeure" RELATED [ChEBI] synonym: "Valeric acid" EXACT [KEGG_COMPOUND] synonym: "valeric acid, normal" RELATED [ChemIDplus] xref: Beilstein:969454 "Beilstein" xref: CAS:109-52-4 "KEGG COMPOUND" xref: DrugBank:DB02406 xref: Gmelin:26714 "Gmelin" xref: HMDB:HMDB00892 xref: KEGG:C00803 xref: KNApSAcK:C00001208 xref: LIPID_MAPS_instance:LMFA01010005 "LIPID MAPS" xref: PDBeChem:PEI xref: PMID:20507156 "Europe PMC" xref: Reaxys:969454 "Reaxys" is_a: CHEBI:26666 ! short-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_acid_of CHEBI:31011 ! valerate [Term] id: CHEBI:17478 name: aldehyde namespace: chebi_ontology alt_id: CHEBI:13432 alt_id: CHEBI:13753 alt_id: CHEBI:13805 alt_id: CHEBI:13806 alt_id: CHEBI:22291 alt_id: CHEBI:2554 alt_id: CHEBI:8750 def: "A compound RC(=O)H, in which a carbonyl group is bonded to one hydrogen atom and to one R group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "29.003" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "29.01800" RELATED MASS [ChEBI] synonym: "[H]C([*])=O" RELATED SMILES [ChEBI] synonym: "aldehido" RELATED [ChEBI] synonym: "aldehidos" RELATED [ChEBI] synonym: "Aldehyd" RELATED [ChEBI] synonym: "Aldehyde" EXACT [KEGG_COMPOUND] synonym: "aldehyde" EXACT [ChEBI] synonym: "aldehyde" EXACT IUPAC_NAME [IUPAC] synonym: "aldehydes" EXACT IUPAC_NAME [IUPAC] synonym: "aldehydes" RELATED [ChEBI] synonym: "aldehydum" RELATED [ChEBI] synonym: "an aldehyde" RELATED [UniProt] synonym: "CHOR" RELATED FORMULA [ChEBI] synonym: "RC(=O)H" RELATED [IUPAC] synonym: "RCHO" RELATED [KEGG_COMPOUND] xref: KEGG:C00071 is_a: CHEBI:36586 ! carbonyl compound relationship: has_part CHEBI:42485 ! formyl group [Term] id: CHEBI:17489 name: 3',5'-cyclic AMP namespace: chebi_ontology alt_id: CHEBI:11673 alt_id: CHEBI:1325 alt_id: CHEBI:19827 alt_id: CHEBI:41588 def: "A 3',5'-cyclic purine nucleotide having having adenine as the nucleobase." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "3',5'-Cyclic AMP" EXACT [KEGG_COMPOUND] synonym: "329.053" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "329.20614" RELATED MASS [ChEBI] synonym: "adenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "adenosine 3',5'-cyclic monophosphate" RELATED [NIST_Chemistry_WebBook] synonym: "Adenosine 3',5'-cyclic phosphate" RELATED [KEGG_COMPOUND] synonym: "Adenosine 3',5'-phosphate" RELATED [KEGG_COMPOUND] synonym: "ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE" RELATED [PDBeChem] synonym: "C10H12N5O6P" RELATED FORMULA [KEGG_COMPOUND] synonym: "cAMP" RELATED [KEGG_COMPOUND] synonym: "Cyclic adenylic acid" RELATED [KEGG_COMPOUND] synonym: "Cyclic AMP" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI] synonym: "IVOMOUWHDPKRLL-KQYNXXCUSA-N" RELATED InChIKey [ChEBI] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O" RELATED SMILES [ChEBI] xref: Beilstein:52645 "Beilstein" xref: CAS:60-92-4 "NIST Chemistry WebBook" xref: DrugBank:DB02527 xref: HMDB:HMDB00058 xref: KEGG:C00575 xref: KNApSAcK:C00001497 xref: MetaCyc:CAMP xref: PDBeChem:CMP xref: PMID:16295522 "Europe PMC" xref: PMID:18372334 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: Reaxys:52645 "Reaxys" xref: Wikipedia:Cyclic_AMP is_a: CHEBI:19834 ! 3',5'-cyclic purine nucleotide is_a: CHEBI:61296 ! adenyl ribonucleotide relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:58165 ! 3',5'-cyclic AMP(1-) [Term] id: CHEBI:17497 name: glycolic acid namespace: chebi_ontology alt_id: CHEBI:24390 alt_id: CHEBI:42865 alt_id: CHEBI:5475 def: "A 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2-Hydroxyacetic acid" RELATED [ChemIDplus] synonym: "2-Hydroxyethanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "76.016" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "76.05136" RELATED MASS [ChEBI] synonym: "AEMRFAOFKBGASW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "alpha-Hydroxyacetic acid" RELATED [HMDB] synonym: "alpha-hydroxyacetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "C2H4O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "GLYCOLIC ACID" EXACT [PDBeChem] synonym: "Glycolic acid" EXACT [KEGG_COMPOUND] synonym: "Glycollic acid" RELATED [ChemIDplus] synonym: "HOCH2COOH" RELATED [NIST_Chemistry_WebBook] synonym: "Hydroxyacetic acid" RELATED [KEGG_COMPOUND] synonym: "hydroxyacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Hydroxyethanoic acid" RELATED [ChemIDplus] synonym: "InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)" RELATED InChI [ChEBI] synonym: "OCC(O)=O" RELATED SMILES [ChEBI] xref: CAS:79-14-1 "ChemIDplus" xref: Drug_Central:4645 "DrugCentral" xref: HMDB:HMDB00115 xref: KEGG:C00160 xref: KNApSAcK:C00007461 xref: LIPID_MAPS_instance:LMFA01050148 "LIPID MAPS" xref: MetaCyc:GLYCOLLATE xref: PDBeChem:GOA xref: PMID:14585457 "Europe PMC" xref: PMID:15662707 "Europe PMC" xref: PMID:15716481 "Europe PMC" xref: PMID:15716482 "Europe PMC" xref: PMID:18498500 "Europe PMC" xref: PMID:19025792 "Europe PMC" xref: PMID:21950544 "Europe PMC" xref: PMID:22044748 "Europe PMC" xref: PMID:22128110 "Europe PMC" xref: PMID:22360337 "Europe PMC" xref: PMID:22421647 "Europe PMC" xref: Reaxys:1209322 "Reaxys" xref: Wikipedia:Glycolic_acid is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:49302 ! 2-hydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:50176 ! keratolytic drug relationship: is_conjugate_acid_of CHEBI:29805 ! glycolate [Term] id: CHEBI:17514 name: cyanide namespace: chebi_ontology alt_id: CHEBI:14038 alt_id: CHEBI:3969 alt_id: CHEBI:41780 def: "A pseudohalide anion that is the conjugate base of hydrogen cyanide." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "26.003" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "26.01740" RELATED MASS [ChEBI] synonym: "[C-]#N" RELATED SMILES [ChEBI] synonym: "CN" RELATED FORMULA [KEGG_COMPOUND] synonym: "CN(-)" RELATED [IUPAC] synonym: "CN-" RELATED [KEGG_COMPOUND] synonym: "Cyanide" EXACT [KEGG_COMPOUND] synonym: "Cyanide" EXACT [ChEBI] synonym: "cyanide" EXACT IUPAC_NAME [IUPAC] synonym: "cyanide" EXACT [UniProt] synonym: "CYANIDE ION" RELATED [PDBeChem] synonym: "InChI=1S/CN/c1-2/q-1" RELATED InChI [ChEBI] synonym: "nitridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Prussiate" RELATED [KEGG_COMPOUND] synonym: "XFXPMWWXUTWYJX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Zyanid" RELATED [ChEBI] xref: Beilstein:1900509 "Beilstein" xref: CAS:57-12-5 "KEGG COMPOUND" xref: Gmelin:89 "Gmelin" xref: HMDB:HMDB02084 xref: KEGG:C00177 xref: MetaCyc:CPD-13584 xref: PDBeChem:CYN xref: PMID:11386635 "Europe PMC" xref: PMID:14871577 "Europe PMC" xref: PMID:17554165 "Europe PMC" xref: PMID:7839575 "Europe PMC" xref: Reaxys:1900509 "Reaxys" xref: Wikipedia:Cyanide is_a: CHEBI:36828 ! pseudohalide anion relationship: has_role CHEBI:38500 ! EC 1.9.3.1 (cytochrome c oxidase) inhibitor relationship: is_conjugate_base_of CHEBI:18407 ! hydrogen cyanide relationship: is_conjugate_base_of CHEBI:36856 ! hydrogen isocyanide [Term] id: CHEBI:17522 name: alditol namespace: chebi_ontology alt_id: CHEBI:13754 alt_id: CHEBI:22298 alt_id: CHEBI:2556 def: "A carbohydrate that is an acyclic polyol having the general formula HOCH2[CH(OH)]nCH2OH (formally derivable from an aldose by reduction of the carbonyl group)." [] subset: 3_STAR synonym: "(CH2O)nC2H6O2" RELATED FORMULA [ChEBI] synonym: "0" RELATED CHARGE [ChEBI] synonym: "Alditol" EXACT [KEGG_COMPOUND] synonym: "alditols" RELATED [ChEBI] synonym: "Glycitol" RELATED [KEGG_COMPOUND] synonym: "Sugar alcohol" RELATED [KEGG_COMPOUND] xref: KEGG:C00717 xref: Wikipedia:Glycerin is_a: CHEBI:16646 ! carbohydrate is_a: CHEBI:26191 ! polyol [Term] id: CHEBI:17544 name: hydrogencarbonate namespace: chebi_ontology alt_id: CHEBI:13363 alt_id: CHEBI:22863 alt_id: CHEBI:40961 alt_id: CHEBI:5589 def: "The carbon oxoanion resulting from the removal of a proton from carbonic acid." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "60.993" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "61.01684" RELATED MASS [ChEBI] synonym: "[CO2(OH)](-)" RELATED [IUPAC] synonym: "Acid carbonate" RELATED [KEGG_COMPOUND] synonym: "Bicarbonate" RELATED [KEGG_COMPOUND] synonym: "BICARBONATE ION" RELATED [PDBeChem] synonym: "BVKZGUZCCUSVTD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "CHO3" RELATED FORMULA [KEGG_COMPOUND] synonym: "HCO3(-)" RELATED [IUPAC] synonym: "HCO3-" RELATED [KEGG_COMPOUND] synonym: "hydrogen(trioxidocarbonate)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Hydrogencarbonate" EXACT [KEGG_COMPOUND] synonym: "hydrogencarbonate" EXACT [UniProt] synonym: "hydrogencarbonate" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogencarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentrioxocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogentrioxocarbonate(IV)" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxidodioxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1" RELATED InChI [ChEBI] synonym: "OC([O-])=O" RELATED SMILES [ChEBI] xref: Beilstein:3903504 "Beilstein" xref: CAS:71-52-3 "ChemIDplus" xref: Gmelin:49249 "Gmelin" xref: HMDB:HMDB00595 xref: KEGG:C00288 xref: PDBeChem:BCT is_a: CHEBI:35604 ! carbon oxoanion relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:41609 ! carbonate relationship: is_conjugate_base_of CHEBI:28976 ! carbonic acid [Term] id: CHEBI:17561 name: L-cysteine namespace: chebi_ontology alt_id: CHEBI:13095 alt_id: CHEBI:21261 alt_id: CHEBI:41227 alt_id: CHEBI:41700 alt_id: CHEBI:41768 alt_id: CHEBI:41781 alt_id: CHEBI:41811 alt_id: CHEBI:6207 def: "An optically active form of cysteine having L-configuration." [] subset: 3_STAR synonym: "(2R)-2-amino-3-mercaptopropanoic acid" RELATED [JCBN] synonym: "(2R)-2-amino-3-sulfanylpropanoic acid" RELATED [IUPAC] synonym: "(R)-2-amino-3-mercaptopropanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "0" RELATED CHARGE [ChEBI] synonym: "121.020" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "121.15800" RELATED MASS [ChEBI] synonym: "C" RELATED [ChEBI] synonym: "C3H7NO2S" RELATED FORMULA [ChEBI] synonym: "Cys" RELATED [ChEBI] synonym: "CYSTEINE" RELATED [PDBeChem] synonym: "E 920" RELATED [ChEBI] synonym: "E-920" RELATED [ChEBI] synonym: "E920" RELATED [ChEBI] synonym: "FREE CYSTEINE" RELATED [PDBeChem] synonym: "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1" RELATED InChI [ChEBI] synonym: "L-2-Amino-3-mercaptopropionic acid" RELATED [KEGG_COMPOUND] synonym: "L-Cystein" RELATED [ChEBI] synonym: "L-Cysteine" EXACT [KEGG_COMPOUND] synonym: "L-cysteine" EXACT IUPAC_NAME [IUPAC] synonym: "L-Zystein" RELATED [ChEBI] synonym: "N[C@@H](CS)C(O)=O" RELATED SMILES [ChEBI] synonym: "XUJNEKJLAYXESH-REOHCLBHSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1721408 "Beilstein" xref: CAS:52-90-4 "KEGG COMPOUND" xref: Drug_Central:769 "DrugCentral" xref: DrugBank:DB00151 xref: ECMDB:ECMDB00574 xref: Gmelin:49991 "Gmelin" xref: HMDB:HMDB00574 xref: KEGG:C00097 xref: KEGG:D00026 xref: KNApSAcK:C00001351 xref: MetaCyc:CYS xref: PDBeChem:CYS xref: PMID:11732994 "Europe PMC" xref: PMID:13761469 "Europe PMC" xref: PMID:22735334 "Europe PMC" xref: Reaxys:1721408 "Reaxys" xref: Wikipedia:Cysteine xref: YMDB:YMDB00046 is_a: CHEBI:15356 ! cysteine is_a: CHEBI:26650 ! serine family amino acid relationship: has_role CHEBI:64577 ! flour treatment agent relationship: has_role CHEBI:77703 ! EC 4.3.1.3 (histidine ammonia-lyase) inhibitor relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:32442 ! L-cysteinate(1-) relationship: is_conjugate_base_of CHEBI:32445 ! L-cysteinium relationship: is_enantiomer_of CHEBI:16375 ! D-cysteine relationship: is_tautomer_of CHEBI:35235 ! L-cysteine zwitterion [Term] id: CHEBI:17562 name: cytidine namespace: chebi_ontology alt_id: CHEBI:14063 alt_id: CHEBI:23515 alt_id: CHEBI:4053 alt_id: CHEBI:41649 alt_id: CHEBI:41686 alt_id: CHEBI:41704 def: "A pyrimidine nucleoside in which cytosine is attached to ribofuranose via a beta-N(1)-glycosidic bond." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-beta-D-Ribofuranosylcytosine" RELATED [HMDB] synonym: "1beta-D-ribofuranosylcytosine" RELATED [NIST_Chemistry_WebBook] synonym: "243.086" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "243.21674" RELATED MASS [ChEBI] synonym: "4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE" RELATED [PDBeChem] synonym: "4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one" RELATED [ChEBI] synonym: "4-amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone" RELATED [NIST_Chemistry_WebBook] synonym: "C9H13N3O5" RELATED FORMULA [KEGG_COMPOUND] synonym: "Cyd" RELATED [CBN] synonym: "Cytidin" RELATED [ChEBI] synonym: "Cytidine" EXACT [KEGG_COMPOUND] synonym: "cytidine" EXACT [UniProt] synonym: "cytidine" EXACT IUPAC_NAME [IUPAC] synonym: "Cytosine riboside" RELATED [HMDB] synonym: "cytosine-1beta-D-Ribofuranoside" RELATED [HMDB] synonym: "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI] synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI] synonym: "UHDGCWIWMRVCDJ-XVFCMESISA-N" RELATED InChIKey [ChEBI] synonym: "Zytidin" RELATED [ChEBI] xref: Beilstein:89173 "Beilstein" xref: CAS:65-46-3 "ChemIDplus" xref: DrugBank:DB02097 xref: Gmelin:84763 "Gmelin" xref: HMDB:HMDB00089 xref: KEGG:C00475 xref: KEGG:D07769 xref: MetaCyc:CYTIDINE xref: PDBeChem:CTN xref: PMID:12591866 "Europe PMC" xref: PMID:15621516 "Europe PMC" xref: PMID:19194376 "Europe PMC" xref: Reaxys:89173 "Reaxys" xref: Wikipedia:Cytidine is_a: CHEBI:23524 ! cytidines relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:17568 name: uracil namespace: chebi_ontology alt_id: CHEBI:15288 alt_id: CHEBI:27210 alt_id: CHEBI:46375 alt_id: CHEBI:9882 def: "A common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "112.027" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "112.08684" RELATED MASS [ChEBI] synonym: "2,4(1H,3H)-pyrimidinedione" RELATED [NIST_Chemistry_WebBook] synonym: "2,4-Dioxopyrimidine" RELATED [HMDB] synonym: "2,4-Pyrimidinedione" RELATED [HMDB] synonym: "C4H4N2O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)" RELATED InChI [ChEBI] synonym: "ISAKRJDGNUQOIC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "O=c1cc[nH]c(=O)[nH]1" RELATED SMILES [ChEBI] synonym: "pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC] synonym: "U" RELATED [ChEBI] synonym: "Ura" RELATED [CBN] synonym: "URACIL" EXACT [PDBeChem] synonym: "Uracil" EXACT [KEGG_COMPOUND] synonym: "uracil" EXACT [UniProt] synonym: "Urazil" RELATED [ChEBI] xref: Beilstein:606623 "Beilstein" xref: CAS:66-22-8 "NIST Chemistry WebBook" xref: DrugBank:DB03419 xref: Gmelin:2896 "Gmelin" xref: HMDB:HMDB00300 xref: KEGG:C00106 xref: KEGG:D00027 xref: KNApSAcK:C00001513 xref: MetaCyc:URACIL xref: PDBeChem:URA xref: PMID:11279060 "Europe PMC" xref: PMID:12855717 "Europe PMC" xref: PMID:15274295 "Europe PMC" xref: PMID:16834123 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:18533995 "Europe PMC" xref: PMID:18815805 "Europe PMC" xref: PMID:19175333 "Europe PMC" xref: PMID:22020693 "Europe PMC" xref: PMID:22074393 "Europe PMC" xref: PMID:22120518 "Europe PMC" xref: PMID:22171528 "Europe PMC" xref: PMID:22237209 "Europe PMC" xref: PMID:22299724 "Europe PMC" xref: PMID:22356544 "Europe PMC" xref: PMID:22447672 "Europe PMC" xref: PMID:22483865 "Europe PMC" xref: PMID:22567906 "Europe PMC" xref: PMID:22685418 "Europe PMC" xref: PMID:3654008 "Europe PMC" xref: Reaxys:606623 "Reaxys" xref: Wikipedia:Uracil is_a: CHEBI:26432 ! pyrimidine nucleobase is_a: CHEBI:38337 ! pyrimidone relationship: has_role CHEBI:50266 ! prodrug relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_tautomer_of CHEBI:43254 ! (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one [Term] id: CHEBI:17578 name: toluene namespace: chebi_ontology alt_id: CHEBI:15248 alt_id: CHEBI:27022 alt_id: CHEBI:44023 alt_id: CHEBI:9624 def: "The simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "92.063" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "92.13842" RELATED MASS [ChEBI] synonym: "C7H8" RELATED FORMULA [KEGG_COMPOUND] synonym: "Cc1ccccc1" RELATED SMILES [ChEBI] synonym: "InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" RELATED InChI [ChEBI] synonym: "methylbenzene" RELATED [PDBeChem] synonym: "phenylmethane" RELATED [ChemIDplus] synonym: "Toluen" RELATED [NIST_Chemistry_WebBook] synonym: "TOLUENE" EXACT [PDBeChem] synonym: "Toluene" EXACT [KEGG_COMPOUND] synonym: "toluene" EXACT [ChEBI] synonym: "toluene" EXACT [UniProt] synonym: "toluene" EXACT IUPAC_NAME [IUPAC] synonym: "Toluol" RELATED [NIST_Chemistry_WebBook] synonym: "YXFVVABEGXRONW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:635760 "Beilstein" xref: CAS:108-88-3 "ChemIDplus" xref: DrugBank:DB01900 xref: Gmelin:2456 "Gmelin" xref: KEGG:C01455 xref: PDBeChem:MBN xref: PMID:11182169 "Europe PMC" xref: PMID:11314682 "Europe PMC" xref: PMID:11846266 "Europe PMC" xref: PMID:11991009 "Europe PMC" xref: PMID:12062755 "Europe PMC" xref: PMID:12213539 "Europe PMC" xref: PMID:12237258 "Europe PMC" xref: PMID:12784113 "Europe PMC" xref: PMID:12876426 "Europe PMC" xref: PMID:14512097 "Europe PMC" xref: PMID:14559343 "Europe PMC" xref: PMID:14605898 "Europe PMC" xref: PMID:15015825 "Europe PMC" xref: PMID:15019953 "Europe PMC" xref: PMID:15119846 "Europe PMC" xref: PMID:15193425 "Europe PMC" xref: PMID:15542760 "Europe PMC" xref: PMID:15567510 "Europe PMC" xref: PMID:15695158 "Europe PMC" xref: PMID:15796064 "Europe PMC" xref: PMID:16316648 "Europe PMC" xref: PMID:16348226 "Europe PMC" xref: PMID:16601996 "Europe PMC" xref: PMID:17145141 "Europe PMC" xref: PMID:17175136 "Europe PMC" xref: PMID:17497535 "Europe PMC" xref: PMID:17725881 "Europe PMC" xref: PMID:18397809 "Europe PMC" xref: PMID:18832024 "Europe PMC" xref: PMID:19261054 "Europe PMC" xref: PMID:19384711 "Europe PMC" xref: PMID:19429395 "Europe PMC" xref: PMID:19635754 "Europe PMC" xref: PMID:19765629 "Europe PMC" xref: PMID:19825861 "Europe PMC" xref: PMID:19928203 "Europe PMC" xref: PMID:19969016 "Europe PMC" xref: PMID:20347282 "Europe PMC" xref: PMID:20837561 "Europe PMC" xref: PMID:21430649 "Europe PMC" xref: PMID:21655021 "Europe PMC" xref: PMID:21731073 "Europe PMC" xref: PMID:21802510 "Europe PMC" xref: PMID:21840036 "Europe PMC" xref: Reaxys:635760 "Reaxys" xref: UM-BBD_compID:c0114 "UM-BBD" xref: Wikipedia:Toluene is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:27024 ! toluenes is_a: CHEBI:38975 ! methylbenzene relationship: has_role CHEBI:48355 ! non-polar solvent relationship: has_role CHEBI:48873 ! cholinergic antagonist relationship: has_role CHEBI:50910 ! neurotoxin relationship: has_role CHEBI:62803 ! fuel additive [Term] id: CHEBI:17588 name: L-homocysteine namespace: chebi_ontology alt_id: CHEBI:13122 alt_id: CHEBI:21329 alt_id: CHEBI:43117 alt_id: CHEBI:6245 def: "Homocysteine with L configuration." [] subset: 3_STAR synonym: "(2S)-2-amino-4-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "135.035" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "135.18500" RELATED MASS [ChEBI] synonym: "C4H9NO2S" RELATED FORMULA [KEGG_COMPOUND] synonym: "FFFHZYDWPBMWHY-VKHMYHEASA-N" RELATED InChIKey [ChEBI] synonym: "Hcy" RELATED [ChEBI] synonym: "InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1" RELATED InChI [ChEBI] synonym: "L-2-Amino-4-mercaptobutyric acid" RELATED [KEGG_COMPOUND] synonym: "L-2-amino-4-mercaptobutyric acid" RELATED [ChEBI] synonym: "L-Homocysteine" EXACT [KEGG_COMPOUND] synonym: "L-homocysteine" EXACT [ChEBI] synonym: "N[C@@H](CCS)C(O)=O" RELATED SMILES [ChEBI] xref: CAS:6027-13-0 "KEGG COMPOUND" xref: DrugBank:DB04422 xref: HMDB:HMDB00742 xref: KEGG:C00155 xref: KNApSAcK:C00001365 xref: MetaCyc:HOMO-CYS xref: PDBeChem:HCS xref: PMID:11686577 "Europe PMC" xref: PMID:15131313 "Europe PMC" xref: PMID:15365276 "Europe PMC" xref: PMID:16702349 "Europe PMC" xref: PMID:19383686 "Europe PMC" xref: Reaxys:1721685 "Reaxys" is_a: CHEBI:17230 ! homocysteine is_a: CHEBI:26650 ! serine family amino acid relationship: is_conjugate_acid_of CHEBI:63072 ! L-homocysteinate relationship: is_tautomer_of CHEBI:58199 ! L-homocysteine zwitterion [Term] id: CHEBI:17593 name: maltooligosaccharide namespace: chebi_ontology alt_id: CHEBI:11169 alt_id: CHEBI:18926 alt_id: CHEBI:543 alt_id: CHEBI:64478 def: "A glucooligosaccharide derived from glucose monomers linked via alpha-D-1,4 bonds as in maltose. The term is commonly applied to the series of linear oligosaccharides composed of two, three, four, five and six such units of glucose." [] subset: 3_STAR synonym: "(1->4)-alpha-D-glucooligosaccharides" RELATED [ChEBI] synonym: "maltooligosaccharides" RELATED [ChEBI] is_a: CHEBI:24268 ! glucooligosaccharide [Term] id: CHEBI:17596 name: inosine namespace: chebi_ontology alt_id: CHEBI:14456 alt_id: CHEBI:24841 alt_id: CHEBI:44407 alt_id: CHEBI:5927 def: "A purine nucleoside in which hypoxanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond." [] subset: 3_STAR synonym: "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-3,4-diol" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "268.081" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "268.22610" RELATED MASS [ChEBI] synonym: "9-(beta-D-ribofuranosyl)-9H-purin-6-ol" EXACT IUPAC_NAME [IUPAC] synonym: "9-beta-D-ribofuranosyl-9H-purin-6-ol" RELATED [IUPAC] synonym: "9-beta-D-ribofuranosylhypoxanthine" RELATED [NIST_Chemistry_WebBook] synonym: "C10H12N4O5" RELATED FORMULA [KEGG_COMPOUND] synonym: "hypoxanthine D-riboside" RELATED [ChemIDplus] synonym: "hypoxanthosine" RELATED [ChemIDplus] synonym: "i" RELATED [ChEBI] synonym: "InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI] synonym: "Inosin" RELATED [ChEBI] synonym: "inosina" RELATED INN [ChemIDplus] synonym: "INOSINE" EXACT [PDBeChem] synonym: "Inosine" EXACT [KEGG_COMPOUND] synonym: "inosine" EXACT [UniProt] synonym: "inosine" EXACT IUPAC_NAME [IUPAC] synonym: "inosine" RELATED INN [ChemIDplus] synonym: "inosinum" RELATED INN [ChemIDplus] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12" RELATED SMILES [ChEBI] synonym: "UGQMRVRMYYASKQ-KQYNXXCUSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:624889 "Beilstein" xref: CAS:58-63-9 "KEGG COMPOUND" xref: Drug_Central:3301 "DrugCentral" xref: ECMDB:ECMDB00195 xref: Gmelin:489332 "Gmelin" xref: HMDB:HMDB00195 xref: KEGG:C00294 xref: KEGG:D00054 xref: KNApSAcK:C00019692 xref: MetaCyc:INOSINE xref: PDBeChem:NOS xref: PMID:22770225 "Europe PMC" xref: Reaxys:624889 "Reaxys" xref: Wikipedia:Inosine xref: YMDB:YMDB00510 is_a: CHEBI:24844 ! inosines relationship: has_functional_parent CHEBI:17368 ! hypoxanthine relationship: has_functional_parent CHEBI:46998 ! ribofuranose relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:17608 name: D-aldohexose namespace: chebi_ontology alt_id: CHEBI:12990 alt_id: CHEBI:21038 def: "Any D-aldose having a chain of six carbon atoms in the molecule." [] subset: 3_STAR synonym: "C6H12O6" RELATED FORMULA [ChEBI] synonym: "D-aldohexose" EXACT [UniProt] synonym: "D-aldohexoses" RELATED [ChEBI] is_a: CHEBI:33917 ! aldohexose is_a: CHEBI:4194 ! D-hexose [Term] id: CHEBI:17617 name: L-fuculose namespace: chebi_ontology alt_id: CHEBI:13103 alt_id: CHEBI:21295 alt_id: CHEBI:58208 alt_id: CHEBI:6219 def: "A a deoxyketohexose comprising L-tagatose with the hydroxy group at position 6 replaced by hydrogen." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "164.068" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "164.15650" RELATED MASS [ChEBI] synonym: "6-deoxy-L-lyxo-hex-2-ulose" RELATED [IUPAC] synonym: "6-deoxy-L-tagatose" EXACT IUPAC_NAME [IUPAC] synonym: "C6H12O5" RELATED FORMULA [KEGG_COMPOUND] synonym: "C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO" RELATED SMILES [ChEBI] synonym: "InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1" RELATED InChI [ChEBI] synonym: "L-Fuculose" EXACT [KEGG_COMPOUND] synonym: "L-fuculose" EXACT [UniProt] synonym: "QZNPNKJXABGCRC-LFRDXLMFSA-N" RELATED InChIKey [ChEBI] xref: KEGG:C01721 xref: KNApSAcK:C00019650 is_a: CHEBI:24965 ! deoxyketohexose relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:17630 name: kanamycin A namespace: chebi_ontology alt_id: CHEBI:14487 alt_id: CHEBI:24945 alt_id: CHEBI:24947 alt_id: CHEBI:43482 alt_id: CHEBI:6106 subset: 3_STAR synonym: "(1S,2R,3R,4S,6R)-4,6-diamino-3-(6-amino-6-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 3-amino-3-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "4,6-diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-alpha-D-glucoside" RELATED [ChemIDplus] synonym: "4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-D-glucopyranoside" RELATED [ChemIDplus] synonym: "484.238" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "484.49860" RELATED MASS [ChEBI] synonym: "C18H36N4O11" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1" RELATED InChI [ChEBI] synonym: "KANAMYCIN A" EXACT [PDBeChem] synonym: "Kanamycin A" EXACT [KEGG_COMPOUND] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->6)-O-(6-amino-6-deoxy-alpha-D-glucopyranosyl-(1->4))-2-deoxy-D-streptamine" RELATED [ChemIDplus] synonym: "SBUJHOSQTJFQJX-NOAMYHISSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:61647 "Beilstein" xref: CAS:59-01-8 "ChemIDplus" xref: Drug_Central:1519 "DrugCentral" xref: DrugBank:DB01172 xref: Gmelin:2044856 "Gmelin" xref: KEGG:C01822 xref: LINCS:LSM-5261 xref: PDBeChem:KAN xref: PMID:22907688 "Europe PMC" xref: PMID:24336356 "Europe PMC" xref: PMID:24566637 "Europe PMC" xref: Wikipedia:Kanamycin is_a: CHEBI:24951 ! kanamycins relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_conjugate_base_of CHEBI:58214 ! kanamycin A(4+) [Term] id: CHEBI:17632 name: nitrate namespace: chebi_ontology alt_id: CHEBI:14654 alt_id: CHEBI:44487 alt_id: CHEBI:71263 def: "A nitrogen oxoanion formed by loss of a proton from nitric acid. Principal species present at pH 7.3." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "61.988" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "62.00490" RELATED MASS [ChEBI] synonym: "[NO3](-)" RELATED [IUPAC] synonym: "[O-][N+]([O-])=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/NO3/c2-1(3)4/q-1" RELATED InChI [ChEBI] synonym: "NHNBFGGVMKEFGY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "nitrate" EXACT [UniProt] synonym: "nitrate" EXACT IUPAC_NAME [IUPAC] synonym: "NITRATE ION" RELATED [PDBeChem] synonym: "nitrate(1-)" RELATED [ChemIDplus] synonym: "NO3" RELATED [ChEBI] synonym: "NO3" RELATED FORMULA [ChEBI] synonym: "NO3(-)" RELATED [IUPAC] synonym: "trioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxonitrate(V)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3587575 "Beilstein" xref: CAS:14797-55-8 "NIST Chemistry WebBook" xref: colombos:NITRATE xref: Gmelin:1574 "Gmelin" xref: MetaCyc:NITRATE "SUBMITTER" xref: PDBeChem:NO3 xref: Wikipedia:Nitrate is_a: CHEBI:33458 ! nitrogen oxoanion is_a: CHEBI:62764 ! reactive nitrogen species is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_base_of CHEBI:48107 ! nitric acid [Term] id: CHEBI:17634 name: D-glucose namespace: chebi_ontology alt_id: CHEBI:12965 alt_id: CHEBI:20999 def: "A glucose with D-configuration." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "180.15588" RELATED MASS [ChEBI] synonym: "C6H12O6" RELATED FORMULA [ChEBI] synonym: "D(+)-glucose" RELATED [ChemIDplus] synonym: "D-(+)-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "D-gluco-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "D-glucose" EXACT IUPAC_NAME [IUPAC] synonym: "dextrose" RELATED [NIST_Chemistry_WebBook] synonym: "grape sugar" RELATED [ChemIDplus] synonym: "Traubenzucker" RELATED [ChemIDplus] xref: CAS:50-99-7 "ChemIDplus" is_a: CHEBI:17234 ! glucose is_a: CHEBI:17608 ! D-aldohexose [Term] id: CHEBI:17650 name: cortisol namespace: chebi_ontology alt_id: CHEBI:14023 alt_id: CHEBI:24633 alt_id: CHEBI:3893 alt_id: CHEBI:58221 def: "A C21-steroid that is pregn-4-ene substituted by oxo groups at positions 3 and 20 and hydroxy groups at positions 11, 17 and 21. Cortisol is a corticosteroid hormone or glucocorticoid produced by zona fasciculata of the adrenal cortex, which is a part of the adrenal gland. It is usually referred to as the \"stress hormone\" as it is involved in response to stress and anxiety, controlled by corticotropin-releasing hormone (CRH). It increases blood pressure and blood sugar, and reduces immune responses" [] subset: 3_STAR synonym: "(11beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione" RELATED [NIST_Chemistry_WebBook] synonym: "0" RELATED CHARGE [ChEBI] synonym: "11beta,17,21-trihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC] synonym: "11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione" RELATED [KEGG_COMPOUND] synonym: "11beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione" RELATED [NIST_Chemistry_WebBook] synonym: "11beta-hydrocortisone" RELATED [NIST_Chemistry_WebBook] synonym: "17-hydroxycorticosterone" RELATED [ChemIDplus] synonym: "362.209" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "362.45990" RELATED MASS [ChEBI] synonym: "4-pregnen-11beta,17alpha,21-triol-3,20-dione" RELATED [NIST_Chemistry_WebBook] synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" RELATED SMILES [ChEBI] synonym: "C21H30O5" RELATED FORMULA [KEGG_COMPOUND] synonym: "Cortisol" EXACT [KEGG_COMPOUND] synonym: "cortisol" EXACT [UniProt] synonym: "hidrocortisona" RELATED INN [ChemIDplus] synonym: "Hydrocortisone" RELATED [KEGG_COMPOUND] synonym: "hydrocortisone" RELATED INN [ChemIDplus] synonym: "hydrocortisonum" RELATED INN [ChemIDplus] synonym: "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1" RELATED InChI [ChEBI] synonym: "JYGXADMDTFJGBT-VWUMJDOOSA-N" RELATED InChIKey [ChEBI] synonym: "Kendall's compound F" RELATED [KEGG_COMPOUND] synonym: "Reichstein's substance M" RELATED [KEGG_COMPOUND] xref: Beilstein:1354819 "Beilstein" xref: CAS:50-23-7 "ChemIDplus" xref: colombos:HYDROCORTISONE xref: Drug_Central:1388 "DrugCentral" xref: DrugBank:DB00741 xref: KEGG:C00735 xref: KEGG:D00088 xref: LINCS:LSM-5980 xref: LIPID_MAPS_instance:LMST02030001 "LIPID MAPS" xref: Patent:US2602769 xref: PDBeChem:HCY xref: PMID:10438974 "Europe PMC" xref: PMID:2268561 "Europe PMC" xref: Wikipedia:Hydrocortisone is_a: CHEBI:24261 ! glucocorticoid is_a: CHEBI:35342 ! 17alpha-hydroxy steroid is_a: CHEBI:35344 ! 21-hydroxy steroid is_a: CHEBI:35346 ! 11beta-hydroxy steroid is_a: CHEBI:36885 ! 20-oxo steroid is_a: CHEBI:47909 ! 3-oxo-Delta(4) steroid is_a: CHEBI:61313 ! C21-steroid relationship: has_parent_hydride CHEBI:8386 ! pregnane relationship: has_role CHEBI:35472 ! anti-inflammatory drug relationship: has_role CHEBI:49167 ! anti-asthmatic drug relationship: has_role CHEBI:50857 ! anti-allergic agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:17668 name: ribonucleoside diphosphate namespace: chebi_ontology alt_id: CHEBI:15046 alt_id: CHEBI:26557 alt_id: CHEBI:8845 subset: 3_STAR synonym: "0" RELATED CHARGE [KEGG_COMPOUND] synonym: "292.983" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "293.083" RELATED MASS [KEGG_COMPOUND] synonym: "C5H11O10P2R" RELATED FORMULA [KEGG_COMPOUND] synonym: "Ribonucleoside diphosphate" EXACT [KEGG_COMPOUND] synonym: "ribonucleoside diphosphate" EXACT [UniProt] synonym: "ribonucleoside diphosphates" RELATED [ChEBI] xref: KEGG:C03723 is_a: CHEBI:16862 ! nucleoside diphosphate [Term] id: CHEBI:17677 name: CTP namespace: chebi_ontology alt_id: CHEBI:13286 alt_id: CHEBI:23522 alt_id: CHEBI:3285 alt_id: CHEBI:41675 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "482.985" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "483.15644" RELATED MASS [ChEBI] synonym: "5'-CTP" RELATED [ChemIDplus] synonym: "C9H16N3O14P3" RELATED FORMULA [KEGG_COMPOUND] synonym: "CTP" EXACT [KEGG_COMPOUND] synonym: "cytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "Cytidine 5'-triphosphate" RELATED [KEGG_COMPOUND] synonym: "Cytidine triphosphate" RELATED [KEGG_COMPOUND] synonym: "CYTIDINE-5'-TRIPHOSPHATE" RELATED [PDBeChem] synonym: "H4ctp" RELATED [ChEBI] synonym: "InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1" RELATED InChI [ChEBI] synonym: "Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1" RELATED SMILES [ChEBI] synonym: "PCDQPRRSZKQHHS-XVFCMESISA-N" RELATED InChIKey [ChEBI] xref: Beilstein:71190 "Beilstein" xref: CAS:65-47-4 "ChemIDplus" xref: DrugBank:DB02431 xref: Gmelin:723598 "Gmelin" xref: KEGG:C00063 xref: KNApSAcK:C00019639 xref: PDBeChem:CTP is_a: CHEBI:23521 ! cytidine 5'-phosphate is_a: CHEBI:37044 ! pyrimidine ribonucleoside 5'-triphosphate relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:37563 ! CTP(4-) relationship: is_conjugate_acid_of CHEBI:58231 ! CTP(3-) [Term] id: CHEBI:17687 name: glycocholic acid namespace: chebi_ontology alt_id: CHEBI:11894 alt_id: CHEBI:20215 alt_id: CHEBI:24378 alt_id: CHEBI:42804 alt_id: CHEBI:5464 def: "A bile acid glycine conjugate having cholic acid as the bile acid component." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine" RELATED [KEGG_COMPOUND] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oylglycine" RELATED [ChEBI] synonym: "465.309" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "465.309" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "465.62270" RELATED MASS [ChEBI] synonym: "C26H43NO6" RELATED FORMULA [ChEBI] synonym: "C26H43NO6" RELATED FORMULA [KEGG_COMPOUND] synonym: "C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C" RELATED SMILES [ChEBI] synonym: "GLYCOCHOLIC ACID" EXACT [PDBeChem] synonym: "Glycocholic acid" EXACT [KEGG_COMPOUND] synonym: "InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1" RELATED InChI [ChEBI] synonym: "N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC] synonym: "N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine" RELATED [NIST_Chemistry_WebBook] synonym: "N-choloylglycine" RELATED [ChemIDplus] synonym: "RFDAIACWWDREDC-FRVQLJSFSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:2955826 "Beilstein" xref: CAS:475-31-0 "ChemIDplus" xref: DrugBank:DB02691 xref: HMDB:HMDB00138 xref: KEGG:C01921 xref: KNApSAcK:C00030410 xref: LINCS:LSM-3222 xref: LIPID_MAPS_instance:LMST05030001 "LIPID MAPS" xref: MetaCyc:GLYCOCHOLIC_ACID xref: PDBeChem:GCH xref: PMID:22770225 "Europe PMC" xref: Reaxys:2955826 "Reaxys" xref: Wikipedia:Glycocholic_acid is_a: CHEBI:36255 ! bile acid glycine conjugate relationship: has_functional_parent CHEBI:16359 ! cholic acid relationship: has_functional_parent CHEBI:36274 ! glycochenodeoxycholic acid relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:29746 ! glycocholate [Term] id: CHEBI:17698 name: chloramphenicol namespace: chebi_ontology alt_id: CHEBI:13965 alt_id: CHEBI:23106 alt_id: CHEBI:23108 alt_id: CHEBI:3603 alt_id: CHEBI:47327 def: "An organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC] synonym: "322.012" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "322.012" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "323.130" RELATED MASS [ChEBI] synonym: "C11H12Cl2N2O5" RELATED FORMULA [ChEBI] synonym: "C11H12Cl2N2O5" RELATED FORMULA [KEGG_COMPOUND] synonym: "C1=C([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)C=CC(=C1)[N+]([O-])=O" RELATED SMILES [ChEBI] synonym: "Chloramex" RELATED BRAND_NAME [ChemIDplus] synonym: "CHLORAMPHENICOL" EXACT [PDBeChem] synonym: "Chloramphenicol" EXACT [KEGG_COMPOUND] synonym: "chloramphenicol" EXACT [UniProt] synonym: "chloramphenicol" RELATED INN [ChemIDplus] synonym: "chloramphenicol" RELATED INN [ChEBI] synonym: "chloramphenicolum" RELATED INN [ChemIDplus] synonym: "chlornitromycin" RELATED [ChEBI] synonym: "Chlorocid" RELATED BRAND_NAME [ChemIDplus] synonym: "Chlorocol" RELATED BRAND_NAME [ChemIDplus] synonym: "Chloromycetin" RELATED BRAND_NAME [ChemIDplus] synonym: "cloramfenicol" RELATED INN [ChemIDplus] synonym: "D-(-)-2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenylethyl)acetamide" RELATED [ChemIDplus] synonym: "D-(-)-threo-1-p-nitrophenyl-2-dichloroacetylamino-1,3-propanediol" RELATED [ChemIDplus] synonym: "Fenicol" RELATED BRAND_NAME [ChemIDplus] synonym: "Globenicol" RELATED BRAND_NAME [ChemIDplus] synonym: "Halomycetin" RELATED BRAND_NAME [ChemIDplus] synonym: "InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1" RELATED InChI [ChEBI] synonym: "laevomycetinum" RELATED [ChemIDplus] synonym: "levomicetina" RELATED [ChemIDplus] synonym: "levomycetin" RELATED [ChemIDplus] synonym: "Oleomycetin" RELATED BRAND_NAME [ChemIDplus] synonym: "Sificetina" RELATED BRAND_NAME [ChemIDplus] synonym: "WIIZWVCIJKGZOK-RKDXNWHRSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:2225532 "Beilstein" xref: CAS:56-75-7 "KEGG COMPOUND" xref: colombos:CHLORAMFENICOL xref: colombos:CHLORAMFENICOL\:+UNKNOWN xref: Drug_Central:589 "DrugCentral" xref: DrugBank:DB00446 xref: KEGG:C00918 xref: KEGG:D00104 xref: LINCS:LSM-5256 xref: Patent:GB795131 xref: Patent:GB796901 xref: Patent:US2483871 xref: Patent:US2483884 xref: Patent:US2483892 xref: Patent:US2839577 xref: PDBeChem:CLM xref: PMID:11468347 "Europe PMC" xref: PMID:12217690 "Europe PMC" xref: PMID:16659995 "Europe PMC" xref: PMID:16897441 "Europe PMC" xref: PMID:17217404 "Europe PMC" xref: PMID:17692887 "Europe PMC" xref: PMID:18559535 "Europe PMC" xref: PMID:18657290 "Europe PMC" xref: PMID:18794387 "Europe PMC" xref: PMID:23142491 "Europe PMC" xref: PMID:23317719 "Europe PMC" xref: PMID:23395526 "Europe PMC" xref: PMID:23494278 "Europe PMC" xref: PMID:23512826 "Europe PMC" xref: PMID:657786 "Europe PMC" xref: PMID:6653106 "Europe PMC" xref: Wikipedia:Chloramphenicol is_a: CHEBI:23824 ! diol is_a: CHEBI:35716 ! C-nitro compound is_a: CHEBI:36683 ! organochlorine compound is_a: CHEBI:37622 ! carboxamide relationship: has_role CHEBI:131604 ! Mycoplasma genitalium metabolite relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:76971 ! Escherichia coli metabolite [Term] id: CHEBI:17716 name: lactose namespace: chebi_ontology alt_id: CHEBI:10296 alt_id: CHEBI:10380 alt_id: CHEBI:14497 alt_id: CHEBI:22460 alt_id: CHEBI:22760 alt_id: CHEBI:25005 alt_id: CHEBI:27755 alt_id: CHEBI:613009 def: "A glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form." [] subset: 3_STAR synonym: "(+)-lactose" RELATED [NIST_Chemistry_WebBook] synonym: "(Gal)1 (Glc)1" RELATED [KEGG_GLYCAN] synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-beta-D-Galactopyranosyl-4-D-glucopyranose" RELATED [KEGG_COMPOUND] synonym: "342.116" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "342.29648" RELATED MASS [ChEBI] synonym: "4-(beta-D-galactosido)-D-glucose" RELATED [NIST_Chemistry_WebBook] synonym: "4-O-beta-D-galactopyranosyl-D-glucose" RELATED [IUPAC] synonym: "beta-D-Gal-(1->4)-D-Glc" RELATED [KEGG_COMPOUND] synonym: "beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "beta-D-Galp-(1->4)-D-Glcp" RELATED [IUPAC] synonym: "beta-Gal1,4-Glc" RELATED [ChEBI] synonym: "C12H22O11" RELATED FORMULA [KEGG_COMPOUND] synonym: "D-lactose" RELATED [ChemIDplus] synonym: "Galbeta1-4-Glc" RELATED [ChEBI] synonym: "GUBGYTABKSRVRQ-QKKXKWKRSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI] synonym: "Lac" RELATED [JCBN] synonym: "lactobiose" RELATED [NIST_Chemistry_WebBook] synonym: "lactose" EXACT [UniProt] synonym: "Laktobiose" RELATED [ChEBI] synonym: "Laktose" RELATED [ChEBI] synonym: "Milchzucker" RELATED [ChEBI] synonym: "Milk sugar" RELATED [KEGG_COMPOUND] synonym: "milk sugar" RELATED [NIST_Chemistry_WebBook] synonym: "OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI] xref: Beilstein:1292745 "Beilstein" xref: CAS:63-42-3 "KEGG COMPOUND" xref: colombos:LACTOSE xref: Gmelin:882872 "Gmelin" xref: KEGG:C00243 xref: KEGG:D00046 xref: KEGG:G10504 xref: KNApSAcK:C00001136 xref: PMID:1292745 "Europe PMC" xref: PMID:17329833 "Europe PMC" xref: PMID:18300214 "Europe PMC" xref: PMID:19053747 "ChEMBL" xref: PMID:19846069 "Europe PMC" xref: PMID:19913595 "Europe PMC" xref: PMID:20094999 "Europe PMC" xref: PMID:20503067 "Europe PMC" xref: PMID:20699559 "Europe PMC" xref: PMID:20873837 "Europe PMC" xref: PMID:20961532 "Europe PMC" xref: PMID:21403918 "Europe PMC" xref: PMID:2432147 "Europe PMC" xref: PMID:2456994 "Europe PMC" xref: PMID:6194884 "Europe PMC" xref: PMID:7574700 "Europe PMC" xref: Reaxys:1292745 "Reaxys" is_a: CHEBI:24405 ! glycosylglucose relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:17750 name: glycine betaine namespace: chebi_ontology alt_id: CHEBI:13895 alt_id: CHEBI:15264 alt_id: CHEBI:22858 alt_id: CHEBI:24370 alt_id: CHEBI:27128 alt_id: CHEBI:3073 def: "The amino acid betaine derived from glycine." [] subset: 3_STAR synonym: "(trimethylammonio)acetate" EXACT IUPAC_NAME [IUPAC] synonym: "(trimethylammoniumyl)acetate" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-carboxy-N,N,N-trimethylmethanaminium inner salt" RELATED [NIST_Chemistry_WebBook] synonym: "117.079" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "117.14638" RELATED MASS [ChEBI] synonym: "2-N,N,N-trimethylammonio acetate" RELATED [ChEBI] synonym: "abromine" RELATED [ChemIDplus] synonym: "acidol" RELATED [ChEBI] synonym: "Bet" RELATED [ChEBI] synonym: "Betaine" RELATED [KEGG_COMPOUND] synonym: "betaine" RELATED [UniProt] synonym: "C5H11NO2" RELATED FORMULA [KEGG_COMPOUND] synonym: "C[N+](C)(C)CC([O-])=O" RELATED SMILES [ChEBI] synonym: "Glycine betaine" EXACT [KEGG_COMPOUND] synonym: "InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3" RELATED InChI [ChEBI] synonym: "KWIUHFFTVRNATP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "N,N,N-trimethylammonioacetate" RELATED [IUPAC] synonym: "N,N,N-Trimethylglycine" RELATED [KEGG_COMPOUND] synonym: "Trimethylaminoacetate" RELATED [KEGG_COMPOUND] synonym: "Trimethylammonioacetate" RELATED [KEGG_COMPOUND] synonym: "trimethylglycine" RELATED [ChEBI] synonym: "trimethylglycocoll" RELATED [ChemIDplus] xref: Beilstein:3537113 "Beilstein" xref: CAS:107-43-7 "ChemIDplus" xref: colombos:GLYCINEBETAINE xref: Drug_Central:347 "DrugCentral" xref: Gmelin:26434 "Gmelin" xref: HMDB:HMDB00043 xref: KEGG:C00719 xref: KEGG:D07523 xref: KNApSAcK:C00007291 xref: MetaCyc:BETAINE xref: PDBeChem:BET xref: PMID:16197300 "Europe PMC" xref: PMID:18326594 "Europe PMC" xref: PMID:20346934 "Europe PMC" xref: PMID:20446114 "Europe PMC" xref: PMID:20642826 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: Reaxys:3537113 "Reaxys" xref: Wikipedia:Trimethylglycine xref: YMDB:YMDB01516 is_a: CHEBI:22860 ! amino-acid betaine is_a: CHEBI:24373 ! glycine derivative relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:41139 ! N,N,N-trimethylglycinium [Term] id: CHEBI:17754 name: glycerol namespace: chebi_ontology alt_id: CHEBI:131422 alt_id: CHEBI:14334 alt_id: CHEBI:24351 alt_id: CHEBI:42998 alt_id: CHEBI:5448 def: "A triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,2,3-Propanetriol" RELATED [KEGG_COMPOUND] synonym: "1,2,3-Trihydroxypropane" RELATED [KEGG_COMPOUND] synonym: "92.047" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "92.09382" RELATED MASS [ChEBI] synonym: "C3H8O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "Glycerin" RELATED [KEGG_COMPOUND] synonym: "glycerine" RELATED [ChEBI] synonym: "Glyceritol" RELATED [HMDB] synonym: "GLYCEROL" EXACT [PDBeChem] synonym: "Glycerol" EXACT [KEGG_COMPOUND] synonym: "glycerol" EXACT [UniProt] synonym: "glycerol" EXACT [ChEBI] synonym: "glycerol" RELATED INN [ChemIDplus] synonym: "glycerolum" RELATED INN [ChemIDplus] synonym: "glycyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "Glyzerin" RELATED [ChEBI] synonym: "Gro" RELATED [JCBN] synonym: "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" RELATED InChI [ChEBI] synonym: "OCC(O)CO" RELATED SMILES [ChEBI] synonym: "Oelsuess" RELATED [ChEBI] synonym: "PEDCQBHIVMGVHV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "propane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC] synonym: "Propanetriol" RELATED [HMDB] synonym: "Trihydroxypropane" RELATED [HMDB] xref: Beilstein:635685 "Beilstein" xref: CAS:56-81-5 "ChemIDplus" xref: colombos:GLYCEROL xref: Drug_Central:1316 "DrugCentral" xref: DrugBank:DB04077 xref: ECMDB:ECMDB00131 xref: Gmelin:26279 "Gmelin" xref: HMDB:HMDB00131 xref: KEGG:C00116 xref: KEGG:D00028 xref: KNApSAcK:C00001163 xref: LINCS:LSM-37180 xref: MetaCyc:GLYCEROL xref: PDB:2AJS xref: PDB:2D03 xref: PDBeChem:GOL xref: PMID:11958517 "Europe PMC" xref: PMID:12672239 "ChEMBL" xref: PMID:12689633 "Europe PMC" xref: PMID:14559393 "Europe PMC" xref: PMID:14563847 "Europe PMC" xref: PMID:15342117 "Europe PMC" xref: PMID:15786693 "Europe PMC" xref: PMID:16244855 "Europe PMC" xref: PMID:16258193 "Europe PMC" xref: PMID:16319039 "Europe PMC" xref: PMID:16349488 "Europe PMC" xref: PMID:16651733 "Europe PMC" xref: PMID:16664750 "Europe PMC" xref: PMID:16901854 "Europe PMC" xref: PMID:17336832 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:17979222 "Europe PMC" xref: PMID:19184438 "Europe PMC" xref: PMID:19231894 "Europe PMC" xref: PMID:19460032 "Europe PMC" xref: PMID:19548674 "Europe PMC" xref: PMID:19795216 "Europe PMC" xref: PMID:19956799 "Europe PMC" xref: PMID:22705534 "Europe PMC" xref: PMID:23562176 "Europe PMC" xref: PMID:23747440 "Europe PMC" xref: PMID:24643482 "Europe PMC" xref: PMID:25108762 "Europe PMC" xref: PMID:7031247 "ChEMBL" xref: PMID:7392035 "ChEMBL" xref: Reaxys:635685 "Reaxys" xref: UM-BBD_compID:c0066 "UM-BBD" xref: Wikipedia:Glycerol xref: YMDB:YMDB00283 is_a: CHEBI:17522 ! alditol is_a: CHEBI:27136 ! triol relationship: has_role CHEBI:25728 ! osmolyte relationship: has_role CHEBI:27780 ! detergent relationship: has_role CHEBI:46787 ! solvent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: MCO:0000858 MCO:0000864 ! sucrose 15% carbon source [Term] id: CHEBI:17774 name: pimelate(1-) namespace: chebi_ontology alt_id: CHEBI:12209 alt_id: CHEBI:20708 alt_id: CHEBI:2175 def: "A dicarboxylic acid monoanion that is the conjugate base of pimelic acid." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "159.066" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "159.15984" RELATED MASS [ChEBI] synonym: "6-carboxyhexanoate" EXACT IUPAC_NAME [IUPAC] synonym: "C7H11O4" RELATED FORMULA [ChEBI] synonym: "heptanedioate" RELATED [ChEBI] synonym: "hydrogen pimelate" RELATED [ChEBI] synonym: "InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-1" RELATED InChI [ChEBI] synonym: "OC(=O)CCCCCC([O-])=O" RELATED SMILES [ChEBI] synonym: "Pimelate" RELATED [KEGG_COMPOUND] synonym: "WLJVNTCWHIRURA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] xref: Gmelin:1449709 "Gmelin" is_a: CHEBI:133773 ! pimelate is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:36165 ! pimelate(2-) [Term] id: CHEBI:17790 name: methanol namespace: chebi_ontology alt_id: CHEBI:14588 alt_id: CHEBI:25227 alt_id: CHEBI:44080 alt_id: CHEBI:44553 alt_id: CHEBI:6816 def: "The primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "32.026" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "32.04186" RELATED MASS [ChEBI] synonym: "carbinol" RELATED [ChemIDplus] synonym: "CH3OH" RELATED [ChEBI] synonym: "CH4O" RELATED FORMULA [KEGG_COMPOUND] synonym: "CO" RELATED SMILES [ChEBI] synonym: "InChI=1S/CH4O/c1-2/h2H,1H3" RELATED InChI [ChEBI] synonym: "MeOH" RELATED [ChEBI] synonym: "METHANOL" EXACT [PDBeChem] synonym: "Methanol" EXACT [KEGG_COMPOUND] synonym: "methanol" EXACT [UniProt] synonym: "methanol" EXACT IUPAC_NAME [IUPAC] synonym: "Methyl alcohol" RELATED [KEGG_COMPOUND] synonym: "Methylalkohol" RELATED [NIST_Chemistry_WebBook] synonym: "OKKJLVBELUTLKV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "spirit of wood" RELATED [HMDB] synonym: "wood alcohol" RELATED [ChemIDplus] synonym: "wood naphtha" RELATED [ChemIDplus] synonym: "wood spirit" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1098229 "Beilstein" xref: CAS:67-56-1 "NIST Chemistry WebBook" xref: Gmelin:449 "Gmelin" xref: HMDB:HMDB01875 xref: KEGG:C00132 xref: KEGG:D02309 xref: MetaCyc:METOH xref: PDBeChem:MOH xref: PMID:11141607 "Europe PMC" xref: PMID:11430978 "Europe PMC" xref: PMID:11489599 "Europe PMC" xref: PMID:11680737 "Europe PMC" xref: PMID:11684179 "Europe PMC" xref: PMID:14012711 "Europe PMC" xref: PMID:14678513 "Europe PMC" xref: PMID:14760634 "Europe PMC" xref: PMID:15172721 "Europe PMC" xref: PMID:15906011 "Europe PMC" xref: PMID:16705261 "Europe PMC" xref: PMID:17451998 "Europe PMC" xref: PMID:17733096 "Europe PMC" xref: PMID:19064074 "Europe PMC" xref: PMID:19850112 "Europe PMC" xref: PMID:20314698 "Europe PMC" xref: Reaxys:1098229 "Reaxys" xref: UM-BBD_compID:c0132 "ChEBI" xref: Wikipedia:Methanol is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:50584 ! alkyl alcohol is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:131604 ! Mycoplasma genitalium metabolite relationship: has_role CHEBI:33292 ! fuel relationship: has_role CHEBI:48360 ! amphiprotic solvent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:52090 ! methoxide [Term] id: CHEBI:17796 name: L-idonate namespace: chebi_ontology alt_id: CHEBI:13126 alt_id: CHEBI:21335 alt_id: CHEBI:57659 alt_id: CHEBI:58494 alt_id: CHEBI:6250 def: "An optically active form of idonate having L-configuration; major species at pH 7.3." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "195.050" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "195.14730" RELATED MASS [ChEBI] synonym: "C6H11O7" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI] synonym: "L-Idonate" EXACT [KEGG_COMPOUND] synonym: "L-idonate" EXACT [UniProt] synonym: "L-idonate" EXACT IUPAC_NAME [IUPAC] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI] synonym: "RGHNJXZEOKUKBD-SKNVOMKLSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:3906522 "Beilstein" xref: CAS:1114-17-6 "KEGG COMPOUND" xref: KEGG:C00770 xref: MetaCyc:L-IDONATE is_a: CHEBI:33529 ! idonate relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_base_of CHEBI:21336 ! L-idonic acid [Term] id: CHEBI:17821 name: thymine namespace: chebi_ontology alt_id: CHEBI:15247 alt_id: CHEBI:27004 alt_id: CHEBI:46017 alt_id: CHEBI:9580 def: "A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "126.043" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "126.11342" RELATED MASS [ChEBI] synonym: "2,4-dihydroxy-5-methylpyrimidine" RELATED [NIST_Chemistry_WebBook] synonym: "5-methyl-2,4(1H,3H)-pyrimidinedione" RELATED [NIST_Chemistry_WebBook] synonym: "5-methylpyrimidine-2,4(1H,3H)-dione" RELATED [IUPAC] synonym: "5-Methyluracil" RELATED [KEGG_COMPOUND] synonym: "5-methyluracil" RELATED [NIST_Chemistry_WebBook] synonym: "C5H6N2O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "Cc1c[nH]c(=O)[nH]c1=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)" RELATED InChI [ChEBI] synonym: "RWQNBRDOKXIBIV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "T" RELATED [ChEBI] synonym: "Thy" RELATED [CBN] synonym: "Thymin" RELATED [ChemIDplus] synonym: "THYMINE" EXACT [PDBeChem] synonym: "Thymine" EXACT [KEGG_COMPOUND] synonym: "thymine" EXACT [UniProt] synonym: "thymine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:607626 "Beilstein" xref: CAS:65-71-4 "NIST Chemistry WebBook" xref: colombos:THYMINE xref: DrugBank:DB03462 xref: Gmelin:278790 "Gmelin" xref: KEGG:C00178 xref: KNApSAcK:C00001511 xref: PDBeChem:TDR xref: PMID:23237383 "Europe PMC" xref: Wikipedia:Thymine is_a: CHEBI:26432 ! pyrimidine nucleobase is_a: CHEBI:38337 ! pyrimidone relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:17822 name: serine namespace: chebi_ontology alt_id: CHEBI:15081 alt_id: CHEBI:26648 alt_id: CHEBI:9116 def: "An alpha-amino acid that is alanine substituted at position 3 by a hydroxy group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "105.043" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "105.09262" RELATED MASS [ChEBI] synonym: "2-amino-3-hydroxypropanoic acid" RELATED [IUPAC] synonym: "2-Amino-3-hydroxypropionic acid" RELATED [KEGG_COMPOUND] synonym: "3-Hydroxyalanine" RELATED [KEGG_COMPOUND] synonym: "C3H7NO3" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)" RELATED InChI [ChEBI] synonym: "MTCFGRXMJLQNBG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "NC(CO)C(O)=O" RELATED SMILES [ChEBI] synonym: "Serin" RELATED [ChEBI] synonym: "Serine" EXACT [KEGG_COMPOUND] synonym: "serine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1721402 "Beilstein" xref: CAS:302-84-1 "KEGG COMPOUND" xref: Gmelin:26429 "Gmelin" xref: KEGG:C00716 xref: KNApSAcK:C00001393 xref: Reaxys:1721402 "Reaxys" xref: Wikipedia:Serine is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:24712 ! hydroxymethyl group relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32845 ! serinate relationship: is_conjugate_base_of CHEBI:32846 ! serinium relationship: is_tautomer_of CHEBI:35243 ! serine zwitterion relationship: MCO:0000858 MCO:0000864 ! sucrose 15% carbon source [Term] id: CHEBI:17833 name: gentamycin namespace: chebi_ontology alt_id: CHEBI:14293 alt_id: CHEBI:24206 alt_id: CHEBI:24212 alt_id: CHEBI:5306 def: "Any of a group of aminoglycoside antibiotics produced by fermentation of some Micromonospora spp." [] subset: 3_STAR synonym: "4,6-diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)pentopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,3,4,6,7-pentadeoxy-6-(methylamino)heptopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "Gentamicin" RELATED [KEGG_COMPOUND] synonym: "gentamicin" RELATED [UniProt] synonym: "gentamycins" RELATED [ChEBI] xref: CAS:1403-66-3 "KEGG COMPOUND" xref: colombos:GENTAMICIN xref: DrugBank:DB00798 xref: KEGG:C00505 is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic [Term] id: CHEBI:17836 name: 4-aminobenzoate namespace: chebi_ontology alt_id: CHEBI:11959 alt_id: CHEBI:20314 def: "An aromatic amino-acid anion that is the conjugate base of 4-aminobenzoic acid." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "136.040" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "136.12860" RELATED MASS [ChEBI] synonym: "4-aminobenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "4-aminobenzoate" EXACT [UniProt] synonym: "4-aminobenzoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "ALYNCZNDIQEVRV-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "C7H6NO2" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1" RELATED InChI [ChEBI] synonym: "Nc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI] synonym: "p-aminobenzoate" RELATED [ChemIDplus] xref: Beilstein:3904778 "Beilstein" xref: CAS:2906-28-7 "ChemIDplus" xref: Gmelin:82609 "Gmelin" xref: KEGG:C00568 "ChEBI" xref: Reaxys:3904778 "Reaxys" xref: UM-BBD_compID:c0550 "ChEBI" is_a: CHEBI:22494 ! aminobenzoate is_a: CHEBI:63473 ! aromatic amino-acid anion relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_base_of CHEBI:30753 ! 4-aminobenzoic acid [Term] id: CHEBI:17879 name: 4-hydroxybenzoate namespace: chebi_ontology alt_id: CHEBI:12003 alt_id: CHEBI:20397 def: "The conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "137.024" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "137.11280" RELATED MASS [ChEBI] synonym: "4-hydroxybenzoate" EXACT [UniProt] synonym: "4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "4-hydroxybenzoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "C7H5O3" RELATED FORMULA [ChEBI] synonym: "FJKROLUGYXJWQN-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1" RELATED InChI [ChEBI] synonym: "Oc1ccc(cc1)C([O-])=O" RELATED SMILES [ChEBI] synonym: "p-hydroxybenzoate" RELATED [ChemIDplus] xref: Beilstein:3589159 "Beilstein" xref: CAS:456-23-5 "ChemIDplus" xref: Gmelin:326508 "Gmelin" xref: KEGG:C00156 "ChEBI" xref: Reaxys:3589159 "Reaxys" xref: UM-BBD_compID:c0104 "ChEBI" is_a: CHEBI:25388 ! monohydroxybenzoate relationship: has_functional_parent CHEBI:16150 ! benzoate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:30763 ! 4-hydroxybenzoic acid [Term] id: CHEBI:17883 name: hydrogen chloride namespace: chebi_ontology alt_id: CHEBI:13364 alt_id: CHEBI:24635 alt_id: CHEBI:5590 def: "A mononuclear parent hydride consisting of covalently bonded hydrogen and chlorine atoms." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "35.977" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "35.977" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "36.46064" RELATED MASS [ChEBI] synonym: "[HCl]" RELATED [IUPAC] synonym: "chlorane" EXACT IUPAC_NAME [IUPAC] synonym: "chloridohydrogen" EXACT IUPAC_NAME [IUPAC] synonym: "chlorure d'hydrogene" RELATED [ChEBI] synonym: "Chlorwasserstoff" RELATED [ChEBI] synonym: "Cl[H]" RELATED SMILES [ChEBI] synonym: "ClH" RELATED FORMULA [ChEBI] synonym: "cloruro de hidrogeno" RELATED [ChEBI] synonym: "HCl" RELATED FORMULA [KEGG_COMPOUND] synonym: "HCl" RELATED [KEGG_COMPOUND] synonym: "HCl" RELATED [UniProt] synonym: "hydrochloric acid" RELATED [ChemIDplus] synonym: "Hydrochloride" RELATED [KEGG_COMPOUND] synonym: "Hydrogen chloride" EXACT [KEGG_COMPOUND] synonym: "hydrogen chloride" EXACT IUPAC_NAME [IUPAC] synonym: "Hydrogenchlorid" RELATED [ChEBI] synonym: "InChI=1S/ClH/h1H" RELATED InChI [ChEBI] synonym: "VEXZGXHMUGYJMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Wasserstoffchlorid" RELATED [ChEBI] xref: CAS:7647-01-0 "KEGG COMPOUND" xref: Drug_Central:4568 "DrugCentral" xref: Gmelin:322 "Gmelin" xref: HMDB:HMDB02306 xref: KEGG:C01327 xref: KEGG:D02057 xref: MetaCyc:HCL xref: PMID:15823700 "Europe PMC" xref: PMID:17492841 "Europe PMC" xref: PMID:22804993 "Europe PMC" xref: Reaxys:1098214 "Reaxys" xref: Wikipedia:HCl xref: Wikipedia:Hydrochloric_acid is_a: CHEBI:18140 ! hydrogen halide is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:37176 ! mononuclear parent hydride relationship: is_conjugate_acid_of CHEBI:17996 ! chloride relationship: is_conjugate_base_of CHEBI:50315 ! chloronium [Term] id: CHEBI:17891 name: donor namespace: chebi_ontology alt_id: CHEBI:14202 alt_id: CHEBI:4697 def: "A molecular entity that can transfer (\"donate\") an electron, a pair of electrons, an atom or a group to another molecular entity." [] subset: 3_STAR synonym: "Donator" RELATED [ChEBI] synonym: "donneur" RELATED [ChEBI] synonym: "Donor" EXACT [KEGG_COMPOUND] synonym: "donor" EXACT [UniProt] xref: KEGG:C01351 is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:17939 name: puromycin namespace: chebi_ontology alt_id: CHEBI:14970 alt_id: CHEBI:26402 alt_id: CHEBI:45182 alt_id: CHEBI:8641 def: "An aminonucleoside antibiotic, derived from the Streptomyces alboniger bacterium, that causes premature chain termination during translation taking place in the ribosome." [] subset: 3_STAR synonym: "(S)-3'-((2-Amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyladenosine" RELATED [ChemIDplus] synonym: "0" RELATED CHARGE [ChEBI] synonym: "3'-(L-alpha-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine" RELATED [ChemIDplus] synonym: "3'-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-diemthyladenosine" RELATED [ChEBI] synonym: "3'-deoxy-N,N-dimethyl-3'-(O-methyl-L-tyrosinamido)adenosine" EXACT IUPAC_NAME [IUPAC] synonym: "471.223" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "471.50984" RELATED MASS [ChEBI] synonym: "9-{3-deoxy-3-[(O-methyl-L-tyrosyl)amino]-beta-D-xylofuranosyl}-N,N-dimethyl-9H-purin-6-amine" RELATED [ChEBI] synonym: "Achromycin" RELATED [ChemIDplus] synonym: "C22H29N7O5" RELATED FORMULA [KEGG_COMPOUND] synonym: "COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1" RELATED SMILES [ChEBI] synonym: "InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1" RELATED InChI [ChEBI] synonym: "puromicina" RELATED INN [ChemIDplus] synonym: "Puromycin" EXACT [KEGG_COMPOUND] synonym: "puromycin" RELATED INN [ChemIDplus] synonym: "puromycine" RELATED INN [ChemIDplus] synonym: "puromycinum" RELATED INN [ChemIDplus] synonym: "RXWNCPJZOCPEPQ-NVWDDTSBSA-N" RELATED InChIKey [ChEBI] xref: CAS:53-79-2 "KEGG COMPOUND" xref: colombos:PUROMYCIN xref: colombos:PUROMYCIN\:+UNKNOWN xref: DrugBank:DB08437 xref: KEGG:C01610 xref: KEGG:D05653 xref: KNApSAcK:C00001507 xref: LINCS:LSM-2788 xref: PMID:13945541 "Europe PMC" xref: PMID:15843471 "Europe PMC" xref: PMID:18322149 "Europe PMC" xref: PMID:323854 "Europe PMC" xref: Reaxys:70234 "Reaxys" xref: Wikipedia:Puromycin is_a: CHEBI:26404 ! puromycins relationship: has_role CHEBI:35441 ! antiinfective agent relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:76891 ! EC 3.4.11.14 (cytosol alanyl aminopeptidase) inhibitor relationship: has_role CHEBI:76893 ! EC 3.4.14.2 (dipeptidyl-peptidase II) inhibitor relationship: is_conjugate_base_of CHEBI:60255 ! puromycin(1+) [Term] id: CHEBI:17968 name: butyrate namespace: chebi_ontology alt_id: CHEBI:13924 alt_id: CHEBI:22946 def: "A short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "1-butanoate" RELATED [ChEBI] synonym: "1-butyrate" RELATED [ChEBI] synonym: "1-propanecarboxylate" RELATED [ChEBI] synonym: "87.045" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "87.09718" RELATED MASS [ChEBI] synonym: "butanate" RELATED [ChEBI] synonym: "butanoate" EXACT IUPAC_NAME [IUPAC] synonym: "butanoate" RELATED [ChEBI] synonym: "butanoate" RELATED [UniProt] synonym: "butanoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "butyrate" EXACT [IUPAC] synonym: "C4H7O2" RELATED FORMULA [ChEBI] synonym: "CCCC([O-])=O" RELATED SMILES [ChEBI] synonym: "CH3-[CH2]2-COO(-)" RELATED [IUPAC] synonym: "FERIUCNNQQJTOY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI] synonym: "n-butanoate" RELATED [ChEBI] synonym: "n-butyrate" RELATED [ChemIDplus] synonym: "propanecarboxylate" RELATED [ChEBI] synonym: "propylformate" RELATED [ChEBI] xref: Beilstein:3601060 "Beilstein" xref: CAS:461-55-2 "ChemIDplus" xref: Gmelin:324289 "Gmelin" xref: KEGG:C00246 "ChEBI" xref: MetaCyc:BUTYRIC_ACID xref: PMID:17190852 "Europe PMC" xref: PMID:7496326 "Europe PMC" xref: Reaxys:3601060 "Reaxys" xref: UM-BBD_compID:c0035 "ChEBI" is_a: CHEBI:78115 ! fatty acid anion 4:0 relationship: has_role CHEBI:61115 ! EC 3.5.1.98 (histone deacetylase) inhibitor relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30772 ! butyric acid [Term] id: CHEBI:17972 name: ribonucleoside triphosphate namespace: chebi_ontology alt_id: CHEBI:15047 alt_id: CHEBI:26559 alt_id: CHEBI:8846 subset: 3_STAR synonym: "0" RELATED CHARGE [KEGG_COMPOUND] synonym: "372.949" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "373.063" RELATED MASS [KEGG_COMPOUND] synonym: "C5H12O13P3R" RELATED FORMULA [KEGG_COMPOUND] synonym: "Ribonucleoside triphosphate" EXACT [KEGG_COMPOUND] synonym: "ribonucleoside triphosphates" RELATED [ChEBI] xref: KEGG:C03802 is_a: CHEBI:17326 ! nucleoside triphosphate [Term] id: CHEBI:17981 name: O-acetyl-L-serine namespace: chebi_ontology alt_id: CHEBI:12685 alt_id: CHEBI:12710 alt_id: CHEBI:12724 alt_id: CHEBI:21938 alt_id: CHEBI:44568 alt_id: CHEBI:7668 def: "An acetyl-L-serine where the acetyl group is attached to the side-chain oxygen. It is an intermediate in the biosynthesis of the amino acid cysteine in bacteria." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "147.053" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "147.12930" RELATED MASS [ChEBI] synonym: "C5H9NO4" RELATED FORMULA [ChEBI] synonym: "CC(=O)OC[C@H](N)C(O)=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1" RELATED InChI [ChEBI] synonym: "L-Serine, acetate (ester)" RELATED [ChemIDplus] synonym: "O-Acetyl-L-serine" EXACT [KEGG_COMPOUND] synonym: "O-acetyl-L-serine" EXACT [ChEBI] synonym: "O-acetyl-L-serine" EXACT IUPAC_NAME [IUPAC] synonym: "O3-Acetyl-L-serine" RELATED [KEGG_COMPOUND] synonym: "O3-acetyl-L-serine" RELATED [ChEBI] synonym: "VZXPDPZARILFQX-BYPYZUCNSA-N" RELATED InChIKey [ChEBI] xref: CAS:5147-00-2 "KEGG COMPOUND" xref: DrugBank:DB01837 xref: HMDB:HMDB03011 xref: KEGG:C00979 xref: KNApSAcK:C00007459 xref: MetaCyc:ACETYLSERINE xref: PDBeChem:OAS xref: PMID:23483228 "Europe PMC" xref: Reaxys:1723791 "Reaxys" xref: Wikipedia:O-Acetylserine is_a: CHEBI:22194 ! acetyl-L-serine is_a: CHEBI:47622 ! acetate ester relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76969 ! bacterial metabolite relationship: is_tautomer_of CHEBI:58340 ! O-acetyl-L-serine zwitterion [Term] id: CHEBI:17984 name: acyl-CoA namespace: chebi_ontology alt_id: CHEBI:13727 alt_id: CHEBI:13802 alt_id: CHEBI:22223 alt_id: CHEBI:2455 def: "A thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any carboxylic acid." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "794.102" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "794.53600" RELATED MASS [ChEBI] synonym: "Acyl coenzyme A" RELATED [KEGG_COMPOUND] synonym: "Acyl-CoA" EXACT [KEGG_COMPOUND] synonym: "C22H35N7O17P3SR" RELATED FORMULA [ChEBI] synonym: "CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" RELATED SMILES [ChEBI] xref: CAS:9029-97-4 "KEGG COMPOUND" xref: KEGG:C00040 xref: PMID:11264983 "Europe PMC" xref: PMID:11524729 "Europe PMC" xref: PMID:16495773 "Europe PMC" xref: PMID:21514367 "Europe PMC" xref: PMID:21541677 "Europe PMC" is_a: CHEBI:51277 ! thioester relationship: has_functional_parent CHEBI:15346 ! coenzyme A relationship: has_role CHEBI:62049 ! acyl donor relationship: is_conjugate_acid_of CHEBI:58342 ! acyl-CoA(4-) [Term] id: CHEBI:17992 name: sucrose namespace: chebi_ontology alt_id: CHEBI:15128 alt_id: CHEBI:26812 alt_id: CHEBI:45795 alt_id: CHEBI:9314 def: "Sucrose is a disaccharide formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside" RELATED [KEGG_COMPOUND] synonym: "342.116" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "342.29650" RELATED MASS [ChEBI] synonym: "beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "beta-D-Fruf-(2<->1)-alpha-D-Glcp" RELATED [JCBN] synonym: "C12H22O11" RELATED FORMULA [KEGG_COMPOUND] synonym: "Cane sugar" RELATED [KEGG_COMPOUND] synonym: "CZMRCDWAGMRECN-UGDNZRGBSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1" RELATED InChI [ChEBI] synonym: "OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI] synonym: "sacarosa" RELATED [ChEBI] synonym: "Saccharose" RELATED [KEGG_COMPOUND] synonym: "Sacharose" RELATED [ChEBI] synonym: "SUCROSE" EXACT [PDBeChem] synonym: "Sucrose" EXACT [KEGG_COMPOUND] synonym: "sucrose" EXACT [UniProt] synonym: "table sugar" RELATED [ChemIDplus] synonym: "White sugar" RELATED [HMDB] xref: Beilstein:90825 "Beilstein" xref: CAS:57-50-1 "ChemIDplus" xref: colombos:SUCROSE xref: Drug_Central:4610 "DrugCentral" xref: DrugBank:DB02772 xref: Gmelin:97695 "Gmelin" xref: HMDB:HMDB00258 xref: KEGG:C00089 xref: KEGG:D00025 xref: KEGG:D06533 xref: KEGG:G00370 xref: KNApSAcK:C00001151 xref: MetaCyc:SUCROSE xref: PDBeChem:SUC xref: PMID:11021636 "Europe PMC" xref: PMID:11093712 "Europe PMC" xref: PMID:11111003 "Europe PMC" xref: PMID:12065720 "Europe PMC" xref: PMID:12706980 "Europe PMC" xref: PMID:13508893 "Europe PMC" xref: PMID:15291457 "Europe PMC" xref: PMID:15660210 "Europe PMC" xref: PMID:15792978 "Europe PMC" xref: PMID:15845855 "Europe PMC" xref: PMID:16228482 "Europe PMC" xref: PMID:16304615 "Europe PMC" xref: PMID:16313996 "Europe PMC" xref: PMID:16525719 "Europe PMC" xref: PMID:16660545 "Europe PMC" xref: PMID:16663947 "Europe PMC" xref: PMID:16665852 "Europe PMC" xref: PMID:17233733 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:17597061 "Europe PMC" xref: PMID:18625236 "Europe PMC" xref: PMID:19199566 "Europe PMC" xref: PMID:19726178 "Europe PMC" xref: PMID:21703290 "Europe PMC" xref: PMID:21972845 "Europe PMC" xref: PMID:22085755 "Europe PMC" xref: PMID:22311778 "Europe PMC" xref: PMID:22404833 "Europe PMC" xref: PMID:22751876 "Europe PMC" xref: Reaxys:1435311 "Reaxys" xref: Reaxys:90825 "Reaxys" xref: Wikipedia:Sucrose is_a: CHEBI:24407 ! glycosyl glycoside relationship: has_role CHEBI:25728 ! osmolyte relationship: has_role CHEBI:50505 ! sweetening agent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite [Term] id: CHEBI:17996 name: chloride namespace: chebi_ontology alt_id: CHEBI:13291 alt_id: CHEBI:13970 alt_id: CHEBI:3616 alt_id: CHEBI:3731 alt_id: CHEBI:48804 def: "A halide anion formed when chlorine picks up an electron to form an an anion." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "34.969" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "35.45270" RELATED MASS [ChEBI] synonym: "[Cl-]" RELATED SMILES [ChEBI] synonym: "Chloride" EXACT [KEGG_COMPOUND] synonym: "chloride" EXACT [UniProt] synonym: "chloride" EXACT IUPAC_NAME [IUPAC] synonym: "CHLORIDE ION" RELATED [PDBeChem] synonym: "Chloride ion" RELATED [KEGG_COMPOUND] synonym: "Chloride(1-)" RELATED [ChemIDplus] synonym: "chloride(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "Chlorine anion" RELATED [NIST_Chemistry_WebBook] synonym: "Cl" RELATED FORMULA [KEGG_COMPOUND] synonym: "Cl(-)" RELATED [IUPAC] synonym: "Cl-" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/ClH/h1H/p-1" RELATED InChI [ChEBI] synonym: "VEXZGXHMUGYJMC-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:3587171 "Beilstein" xref: CAS:16887-00-6 "KEGG COMPOUND" xref: Gmelin:14910 "Gmelin" xref: KEGG:C00115 xref: KEGG:C00698 xref: PDBeChem:CL xref: UM-BBD_compID:c0884 "UM-BBD" is_a: CHEBI:16042 ! halide anion is_a: CHEBI:33432 ! monoatomic chlorine relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:17883 ! hydrogen chloride [Term] id: CHEBI:18012 name: fumaric acid namespace: chebi_ontology alt_id: CHEBI:24124 alt_id: CHEBI:42743 alt_id: CHEBI:5190 def: "A butenedioic acid in which the C=C double bond has E geometry. It is an intermediate metabolite in the citric acid cycle." [] subset: 3_STAR synonym: "(2E)-2-butenedioic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(2E)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(E)-2-butenedioic acid" RELATED [NIST_Chemistry_WebBook] synonym: "0" RELATED CHARGE [ChEBI] synonym: "116.011" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "116.07220" RELATED MASS [ChEBI] synonym: "C4H4O4" RELATED FORMULA [KEGG_COMPOUND] synonym: "E297" RELATED [ChEBI] synonym: "FUMARIC ACID" EXACT [PDBeChem] synonym: "Fumaric acid" EXACT [KEGG_COMPOUND] synonym: "Fumarsaeure" RELATED [ChEBI] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+" RELATED InChI [ChEBI] synonym: "OC(=O)\\C=C\\C(O)=O" RELATED SMILES [ChEBI] synonym: "trans-1,2-ethylenedicarboxylic acid" RELATED [ChemIDplus] synonym: "trans-but-2-enedioic acid" RELATED [IUPAC] synonym: "trans-Butenedioic acid" RELATED [KEGG_COMPOUND] synonym: "VZCYOOQTPOCHFL-OWOJBTEDSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:605763 "Beilstein" xref: CAS:110-17-8 "KEGG COMPOUND" xref: Drug_Central:3229 "DrugCentral" xref: Gmelin:49855 "Gmelin" xref: HMDB:HMDB00134 xref: KEGG:C00122 xref: KEGG:D02308 xref: KNApSAcK:C00001183 xref: MetaCyc:FUM xref: PDBeChem:FUM xref: PMID:17439666 "Europe PMC" xref: PMID:21414846 "Europe PMC" xref: PMID:22113915 "Europe PMC" xref: PMID:22217732 "Europe PMC" xref: PMID:22516248 "Europe PMC" xref: Reaxys:605763 "Reaxys" xref: Wikipedia:Fumaric_Acid is_a: CHEBI:22958 ! butenedioic acid relationship: has_role CHEBI:64049 ! food acidity regulator relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:37154 ! fumarate(1-) [Term] id: CHEBI:18026 name: 2,3-dihydroxybenzoic acid namespace: chebi_ontology alt_id: CHEBI:19320 alt_id: CHEBI:41901 alt_id: CHEBI:885 def: "A dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "154.027" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "154.12010" RELATED MASS [ChEBI] synonym: "2,3 DHB" RELATED [NIST_Chemistry_WebBook] synonym: "2,3-DIHYDROXY-BENZOIC ACID" RELATED [PDBeChem] synonym: "2,3-Dihydroxybenzoic acid" EXACT [KEGG_COMPOUND] synonym: "2,3-dihydroxybenzoic acid" EXACT [ChEBI] synonym: "2,3-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-pyrocatechuic acid" RELATED [ChemIDplus] synonym: "3-hydroxysalicylic acid" RELATED [ChemIDplus] synonym: "C7H6O4" RELATED FORMULA [KEGG_COMPOUND] synonym: "catechol-3-carboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "DOBK" RELATED [NIST_Chemistry_WebBook] synonym: "GLDQAMYCGOIJDV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)" RELATED InChI [ChEBI] synonym: "o-pyrocatechuic acid" RELATED [ChemIDplus] synonym: "OC(=O)c1cccc(O)c1O" RELATED SMILES [ChEBI] synonym: "pyrocatechuic acid" RELATED [ChemIDplus] xref: Beilstein:2209117 "Beilstein" xref: CAS:303-38-8 "NIST Chemistry WebBook" xref: DrugBank:DB01672 xref: HMDB:HMDB00397 xref: KEGG:C00196 xref: KNApSAcK:C00002669 xref: PDBeChem:DBH xref: PMID:17065237 "Europe PMC" xref: PMID:24171385 "Europe PMC" xref: PMID:3575393 "Europe PMC" xref: Reaxys:2209117 "Reaxys" xref: Wikipedia:2\,3-Dihydroxybenzoic_acid is_a: CHEBI:23778 ! dihydroxybenzoic acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_acid_of CHEBI:36654 ! 2,3-dihydroxybenzoate [Term] id: CHEBI:18050 name: L-glutamine namespace: chebi_ontology alt_id: CHEBI:13110 alt_id: CHEBI:21308 alt_id: CHEBI:42812 alt_id: CHEBI:42814 alt_id: CHEBI:42899 alt_id: CHEBI:42943 alt_id: CHEBI:6227 def: "An optically active form of glutamine having L-configuration." [] subset: 3_STAR synonym: "(2S)-2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC] synonym: "(2S)-2-amino-4-carbamoylbutanoic acid" RELATED [JCBN] synonym: "(S)-2,5-diamino-5-oxopentanoic acid" RELATED [ChEBI] synonym: "0" RELATED CHARGE [ChEBI] synonym: "146.069" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "146.14458" RELATED MASS [ChEBI] synonym: "C5H10N2O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "Glutamic acid 5-amide" RELATED [HMDB] synonym: "Glutamic acid amide" RELATED [HMDB] synonym: "GLUTAMINE" RELATED [PDBeChem] synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1" RELATED InChI [ChEBI] synonym: "L-(+)-glutamine" RELATED [ChemIDplus] synonym: "L-2-Aminoglutaramic acid" RELATED [KEGG_COMPOUND] synonym: "L-2-aminoglutaramic acid" RELATED [DrugBank] synonym: "L-2-aminoglutaramic acid" RELATED [ChEBI] synonym: "L-glutamic acid gamma-amide" RELATED [NIST_Chemistry_WebBook] synonym: "L-Glutamin" RELATED [ChEBI] synonym: "L-Glutamine" EXACT [KEGG_COMPOUND] synonym: "L-glutamine" EXACT IUPAC_NAME [IUPAC] synonym: "L-Glutaminsaeure-5-amid" RELATED [ChEBI] synonym: "Levoglutamide" RELATED [KEGG_DRUG] synonym: "N[C@@H](CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI] synonym: "Q" RELATED [ChEBI] synonym: "ZDXPYRJPNDTMRX-VKHMYHEASA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1723797 "ChemIDplus" xref: CAS:56-85-9 "ChemIDplus" xref: Drug_Central:1311 "DrugCentral" xref: DrugBank:DB00130 xref: ECMDB:ECMDB00641 xref: Gmelin:3509 "Gmelin" xref: HMDB:HMDB00641 xref: KEGG:C00064 xref: KEGG:D00015 xref: KNApSAcK:C00001359 xref: LINCS:LSM-4741 xref: MetaCyc:GLN xref: PDBeChem:GLN xref: PMID:11139387 "Europe PMC" xref: PMID:15204730 "Europe PMC" xref: PMID:22055478 "Europe PMC" xref: PMID:22206385 "Europe PMC" xref: PMID:22451274 "Europe PMC" xref: PMID:22453904 "Europe PMC" xref: PMID:22575040 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: Reaxys:1723797 "Reaxys" xref: Wikipedia:Glutamine xref: YMDB:YMDB00002 is_a: CHEBI:24318 ! glutamine family amino acid is_a: CHEBI:28300 ! glutamine relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:50733 ! nutraceutical relationship: has_role CHEBI:61908 ! EC 1.14.13.39 (nitric oxide synthase) inhibitor relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:32665 ! L-glutaminate relationship: is_conjugate_base_of CHEBI:32666 ! L-glutaminium relationship: is_enantiomer_of CHEBI:17061 ! D-glutamine relationship: is_tautomer_of CHEBI:58359 ! L-glutamine zwitterion [Term] id: CHEBI:18059 name: lipid namespace: chebi_ontology alt_id: CHEBI:14517 alt_id: CHEBI:25054 alt_id: CHEBI:6486 def: "'Lipids' is a loosely defined term for substances of biological origin that are soluble in nonpolar solvents. They consist of saponifiable lipids, such as glycerides (fats and oils) and phospholipids, as well as nonsaponifiable lipids, principally steroids." [] subset: 3_STAR synonym: "Lipid" EXACT [KEGG_COMPOUND] synonym: "lipids" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C01356 is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:18107 name: xanthosine namespace: chebi_ontology alt_id: CHEBI:10066 alt_id: CHEBI:15323 alt_id: CHEBI:27327 def: "A purine nucleoside in which xanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "284.076" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "284.22564" RELATED MASS [ChEBI] synonym: "9-beta-D-ribofuranosyl-3,9-dihydro-1H-purine-2,6-dione" RELATED [ChEBI] synonym: "9-beta-D-Ribofuranosylxanthine" RELATED [ChemIDplus] synonym: "9-beta-D-ribofuranosylxanthine" RELATED [ChEBI] synonym: "C10H12N4O6" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1" RELATED InChI [ChEBI] synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O" RELATED SMILES [ChEBI] synonym: "UBORTCNDUKBEOP-UUOKFMHZSA-N" RELATED InChIKey [ChEBI] synonym: "xanthine 9-beta-D-ribofuranoside" RELATED [ChEBI] synonym: "Xanthine riboside" RELATED [ChemIDplus] synonym: "Xanthosine" EXACT [KEGG_COMPOUND] synonym: "xanthosine" EXACT [UniProt] synonym: "xanthosine" EXACT IUPAC_NAME [IUPAC] xref: CAS:146-80-5 "KEGG COMPOUND" xref: HMDB:HMDB00299 xref: KEGG:C01762 xref: KNApSAcK:C00007222 xref: MetaCyc:XANTHOSINE xref: PMID:10879466 "Europe PMC" xref: PMID:19176874 "Europe PMC" xref: PMID:21071429 "Europe PMC" xref: PMID:22698263 "Europe PMC" xref: PMID:22731949 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:22932763 "Europe PMC" xref: Reaxys:625906 "Reaxys" xref: Wikipedia:Xanthosine is_a: CHEBI:48136 ! xanthosines relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:18133 name: hexose namespace: chebi_ontology alt_id: CHEBI:14399 alt_id: CHEBI:24590 alt_id: CHEBI:5709 def: "Any six-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldohexose) or a ketone group at position 2 (ketohexose)." [] subset: 3_STAR synonym: "Hexose" EXACT [KEGG_COMPOUND] synonym: "hexose" EXACT [UniProt] synonym: "hexoses" RELATED [ChEBI] xref: KEGG:C00738 is_a: CHEBI:35381 ! monosaccharide property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:18139 name: trimethylamine namespace: chebi_ontology alt_id: CHEBI:15261 alt_id: CHEBI:27125 alt_id: CHEBI:27127 alt_id: CHEBI:9732 def: "A tertiary amine that is ammonia in which each hydrogen atom is substituted by an methyl group." [] subset: 3_STAR synonym: "(CH3)3N" RELATED [KEGG_COMPOUND] synonym: "0" RELATED CHARGE [ChEBI] synonym: "59.073" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "59.11030" RELATED MASS [ChEBI] synonym: "C3H9N" RELATED FORMULA [KEGG_COMPOUND] synonym: "CN(C)C" RELATED SMILES [ChEBI] synonym: "GETQZCLCWQTVFV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C3H9N/c1-4(2)3/h1-3H3" RELATED InChI [ChEBI] synonym: "N(CH3)3" RELATED [ChEBI] synonym: "N,N,N-trimethylamine" RELATED [ChEBI] synonym: "N,N-Dimethylmethanamine" RELATED [KEGG_COMPOUND] synonym: "N,N-dimethylmethanamine" EXACT IUPAC_NAME [IUPAC] synonym: "NMe3" RELATED [ChEBI] synonym: "TMA" RELATED [NIST_Chemistry_WebBook] synonym: "tridimethylaminomethane" RELATED [ChEBI] synonym: "Trimethylamin" RELATED [ChEBI] synonym: "Trimethylamine" EXACT [KEGG_COMPOUND] xref: Beilstein:956566 "Beilstein" xref: CAS:75-50-3 "KEGG COMPOUND" xref: Gmelin:1309 "Gmelin" xref: HMDB:HMDB00906 xref: KEGG:C00565 xref: KNApSAcK:C00001433 xref: MetaCyc:TRIMETHYLAMINE xref: PDBeChem:KEN xref: PMID:14047118 "Europe PMC" xref: PMID:15304308 "Europe PMC" xref: PMID:15752091 "Europe PMC" xref: PMID:17190852 "Europe PMC" xref: PMID:1801314 "Europe PMC" xref: PMID:24591617 "Europe PMC" xref: PMID:2501587 "Europe PMC" xref: PMID:5161463 "Europe PMC" xref: Reaxys:956566 "Reaxys" xref: Wikipedia:Trimethylamine is_a: CHEBI:25274 ! methylamines is_a: CHEBI:32876 ! tertiary amine relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_base_of CHEBI:58389 ! trimethylammonium [Term] id: CHEBI:18140 name: hydrogen halide namespace: chebi_ontology alt_id: CHEBI:13368 alt_id: CHEBI:37140 alt_id: CHEBI:5599 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "[F,Cl,Br,I]" RELATED SMILES [ChEBI] synonym: "HX" RELATED [UniProt] synonym: "HX" RELATED FORMULA [ChEBI] synonym: "hydrogen halide" EXACT [IUPAC] synonym: "hydrogen halides" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen halides" RELATED [ChEBI] is_a: CHEBI:33405 ! hydracid relationship: has_role CHEBI:75771 ! mouse metabolite [Term] id: CHEBI:18152 name: myricetin namespace: chebi_ontology alt_id: CHEBI:14636 alt_id: CHEBI:44341 alt_id: CHEBI:7053 def: "A hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7. It has been isolated from the leaves of Myrica rubra and other plants." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "3,3',4',5,5',7-Hexahydroxyflavone" RELATED [ChemIDplus] synonym: "3,5,7,3',4',5'-Hexahydroxyflavone" RELATED [KEGG_COMPOUND] synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC] synonym: "318.038" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "318.23510" RELATED MASS [ChEBI] synonym: "C15H10O8" RELATED FORMULA [ChEBI] synonym: "Cannabiscetin" RELATED [ChemIDplus] synonym: "IKMDFBPHZNJCSN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H" RELATED InChI [ChEBI] synonym: "Myricetin" EXACT [KEGG_COMPOUND] synonym: "Myricetol" RELATED [ChemIDplus] synonym: "Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O" RELATED SMILES [ChEBI] xref: Beilstein:332331 "Beilstein" xref: CAS:529-44-2 "ChemIDplus" xref: DrugBank:DB02375 xref: HMDB:HMDB02755 xref: KEGG:C10107 xref: KNApSAcK:C00001071 xref: LINCS:LSM-2957 xref: LIPID_MAPS_instance:LMPK12110001 "LIPID MAPS" xref: MetaCyc:MYRICETIN xref: PDBeChem:MYC xref: PMID:19407970 "Europe PMC" xref: PMID:19778600 "Europe PMC" xref: PMID:22482362 "Europe PMC" xref: PMID:23099505 "Europe PMC" xref: PMID:23232835 "Europe PMC" xref: PMID:23265454 "Europe PMC" xref: Reaxys:332331 "Reaxys" xref: Wikipedia:Myricetin is_a: CHEBI:24561 ! hexahydroxyflavone is_a: CHEBI:52267 ! 7-hydroxyflavonol relationship: has_role CHEBI:22586 ! antioxidant relationship: has_role CHEBI:35526 ! hypoglycemic agent relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:50630 ! cyclooxygenase 1 inhibitor relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:78295 ! food component relationship: is_conjugate_acid_of CHEBI:58395 ! myricetin(1-) [Term] id: CHEBI:18154 name: polysaccharide namespace: chebi_ontology alt_id: CHEBI:14864 alt_id: CHEBI:26205 alt_id: CHEBI:8322 def: "A biomacromolecule consisting of large numbers of monosaccharide residues linked glycosidically. This term is commonly used only for those containing more than ten monosaccharide residues." [] subset: 3_STAR synonym: "Glycan" RELATED [KEGG_COMPOUND] synonym: "Glycane" RELATED [ChEBI] synonym: "glycans" RELATED [IUPAC] synonym: "Glykan" RELATED [ChEBI] synonym: "Glykane" RELATED [ChEBI] synonym: "polisacarido" RELATED [ChEBI] synonym: "polisacaridos" RELATED [IUPAC] synonym: "Polysaccharide" EXACT [KEGG_COMPOUND] synonym: "polysaccharide" EXACT [UniProt] synonym: "polysaccharides" EXACT IUPAC_NAME [IUPAC] xref: KEGG:C00420 is_a: CHEBI:16646 ! carbohydrate is_a: CHEBI:33694 ! biomacromolecule [Term] id: CHEBI:18186 name: tyrosine namespace: chebi_ontology alt_id: CHEBI:15277 alt_id: CHEBI:27176 alt_id: CHEBI:9800 def: "An alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "181.074" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "181.18858" RELATED MASS [ChEBI] synonym: "2-amino-3-(4-hydroxyphenyl)propanoic acid" RELATED [IUPAC] synonym: "2-Amino-3-(p-hydroxyphenyl)propionic acid" RELATED [KEGG_COMPOUND] synonym: "3-(p-Hydroxyphenyl)alanine" RELATED [KEGG_COMPOUND] synonym: "C9H11NO3" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)" RELATED InChI [ChEBI] synonym: "NC(Cc1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI] synonym: "OUYCCCASQSFEME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "tirosina" RELATED [ChEBI] synonym: "Tyr" RELATED [ChEBI] synonym: "Tyrosin" RELATED [ChEBI] synonym: "Tyrosine" EXACT [KEGG_COMPOUND] synonym: "tyrosine" EXACT [UniProt] synonym: "tyrosine" EXACT IUPAC_NAME [IUPAC] synonym: "Y" RELATED [ChEBI] xref: Beilstein:515881 "Beilstein" xref: CAS:55520-40-6 "ChemIDplus" xref: CAS:556-03-6 "KEGG COMPOUND" xref: Gmelin:27744 "Gmelin" xref: KEGG:C01536 xref: KNApSAcK:C00001397 xref: PMID:17190852 "Europe PMC" xref: Reaxys:515881 "Reaxys" is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:33856 ! aromatic amino acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_part CHEBI:50336 ! 4-hydroxybenzyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32784 ! tyrosinate(1-) relationship: is_conjugate_base_of CHEBI:32786 ! tyrosinium [Term] id: CHEBI:18208 name: benzylpenicillin namespace: chebi_ontology alt_id: CHEBI:14743 alt_id: CHEBI:25866 alt_id: CHEBI:45073 alt_id: CHEBI:7962 def: "A penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group." [] subset: 3_STAR synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [ChEBI] synonym: "0" RELATED CHARGE [ChEBI] synonym: "2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "334.099" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "334.392" RELATED MASS [ChEBI] synonym: "6-(2-phenylacetamido)penicillanic acid" RELATED [ChemIDplus] synonym: "bencilpenicilina" RELATED INN [ChemIDplus] synonym: "bensylpenicillin" RELATED [ChEBI] synonym: "benzyl benicillin" RELATED [ChEBI] synonym: "Benzylpenicillin" EXACT [KEGG_COMPOUND] synonym: "benzylpenicillin" RELATED INN [KEGG_DRUG] synonym: "benzylpenicilline" RELATED INN [ChemIDplus] synonym: "benzylpenicillinic acid" RELATED [ChemIDplus] synonym: "benzylpenicillinum" RELATED INN [ChemIDplus] synonym: "C16H18N2O4S" RELATED FORMULA [ChEBI] synonym: "free penicillin II" RELATED [ChemIDplus] synonym: "InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1" RELATED InChI [ChEBI] synonym: "JGSARLDLIJGVTE-MBNYWOFBSA-N" RELATED InChIKey [ChEBI] synonym: "N12C([C@H]([C@]1(SC([C@@H]2C(O)=O)(C)C)[H])NC(CC3=CC=CC=C3)=O)=O" RELATED SMILES [ChEBI] synonym: "PCG" RELATED [ChEBI] synonym: "PENICILLIN G" RELATED [PDBeChem] synonym: "Penicillin G" RELATED [KEGG_COMPOUND] synonym: "PG" RELATED [ChEBI] xref: Beilstein:44740 "Beilstein" xref: CAS:61-33-6 "KEGG COMPOUND" xref: Drug_Central:2082 "DrugCentral" xref: DrugBank:DB01053 xref: Gmelin:781913 "Gmelin" xref: HMDB:HMDB15186 xref: KEGG:C05551 xref: KEGG:D02336 xref: LINCS:LSM-3229 xref: Patent:US3024169 xref: PDBeChem:PNN xref: PMID:10930630 "Europe PMC" xref: PMID:11431418 "Europe PMC" xref: PMID:11906332 "Europe PMC" xref: PMID:12569987 "Europe PMC" xref: PMID:12850488 "Europe PMC" xref: PMID:1384868 "Europe PMC" xref: PMID:16033609 "Europe PMC" xref: PMID:1709917 "Europe PMC" xref: PMID:2083978 "Europe PMC" xref: PMID:24485692 "Europe PMC" xref: PMID:24631718 "Europe PMC" xref: PMID:25998949 "Europe PMC" xref: PMID:27731424 "Europe PMC" xref: PMID:6161899 "Europe PMC" xref: PMID:7602118 "Europe PMC" xref: PMID:7716788 "Europe PMC" xref: Reaxys:44740 "Reaxys" xref: Wikipedia:Benzylpenicillin is_a: CHEBI:88187 ! penicillin allergen relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:53000 ! epitope relationship: is_conjugate_acid_of CHEBI:51354 ! benzylpenicillin(1-) [Term] id: CHEBI:18212 name: selenite(2-) namespace: chebi_ontology alt_id: CHEBI:15077 alt_id: CHEBI:9090 subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "126.95820" RELATED MASS [ChEBI] synonym: "127.901" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "[O-][Se]([O-])=O" RELATED SMILES [ChEBI] synonym: "[SeO3](2-)" RELATED [IUPAC] synonym: "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI] synonym: "MCAHWIHFGHIESP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] synonym: "O3Se" RELATED FORMULA [KEGG_COMPOUND] synonym: "Selenit" RELATED [ChEBI] synonym: "Selenite" RELATED [KEGG_COMPOUND] synonym: "selenite" EXACT IUPAC_NAME [IUPAC] synonym: "selenite" RELATED [UniProt] synonym: "trioxidoselenate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxoselenate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxoselenate(IV)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14124-67-5 "ChemIDplus" xref: Gmelin:100833 "Gmelin" xref: KEGG:C05684 xref: UM-BBD_compID:c0741 "UM-BBD" is_a: CHEBI:33488 ! selenium oxoanion relationship: is_conjugate_base_of CHEBI:29924 ! hydrogenselenite [Term] id: CHEBI:18222 name: xylose namespace: chebi_ontology alt_id: CHEBI:10085 alt_id: CHEBI:15332 alt_id: CHEBI:27348 alt_id: CHEBI:33944 alt_id: CHEBI:46500 def: "An aldopentose, found in the embryos of most edible plants and used in medicine to test for malabsorption by administration in water to the patient." [] subset: 3_STAR synonym: "C5H10O5" RELATED FORMULA [KEGG_COMPOUND] synonym: "DL-xylose" RELATED [ChEBI] synonym: "Xyl" RELATED [JCBN] synonym: "xylo-pentose" EXACT IUPAC_NAME [IUPAC] synonym: "Xylose" EXACT [KEGG_COMPOUND] synonym: "xylose" EXACT [UniProt] synonym: "xylose" EXACT IUPAC_NAME [IUPAC] xref: colombos:XYLOSE xref: KEGG:C01394 xref: Wikipedia:Xylose is_a: CHEBI:33916 ! aldopentose relationship: has_role CHEBI:76924 ! plant metabolite [Term] id: CHEBI:18232 name: D-galactosamine 6-phosphate namespace: chebi_ontology alt_id: CHEBI:12934 alt_id: CHEBI:20953 alt_id: CHEBI:4137 def: "A galactosamine phosphate that is D-galactosamine substituted at position 1 by a monophosphate group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2-amino-2-deoxy-6-O-phosphono-D-galactopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "2-amino-2-deoxy-D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC] synonym: "259.046" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "259.15106" RELATED MASS [ChEBI] synonym: "C6H14NO8P" RELATED FORMULA [KEGG_COMPOUND] synonym: "D-Galactosamine 6-phosphate" EXACT [KEGG_COMPOUND] synonym: "InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1" RELATED InChI [ChEBI] synonym: "N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI] synonym: "XHMJOUIAFHJHBW-GASJEMHNSA-N" RELATED InChIKey [ChEBI] xref: KEGG:C06377 xref: MetaCyc:D-GALACTOSAMINE-6-PHOSPHATE xref: PMID:15133084 "Europe PMC" xref: PMID:16630633 "Europe PMC" xref: PMID:3102459 "Europe PMC" xref: PMID:8054717 "Europe PMC" xref: Reaxys:4143677 "Reaxys" is_a: CHEBI:24154 ! galactosamine phosphate relationship: has_functional_parent CHEBI:28328 ! D-galactosamine relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:71674 ! D-galactosamine 6-phosphate(1-) [Term] id: CHEBI:18248 name: iron atom namespace: chebi_ontology alt_id: CHEBI:13322 alt_id: CHEBI:24872 alt_id: CHEBI:5974 def: "An iron group element atom that has atomic number 26." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "26Fe" RELATED [IUPAC] synonym: "55.84500" RELATED MASS [ChEBI] synonym: "55.935" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "[Fe]" RELATED SMILES [ChEBI] synonym: "Eisen" RELATED [ChEBI] synonym: "Fe" RELATED FORMULA [KEGG_COMPOUND] synonym: "Fe" RELATED [IUPAC] synonym: "fer" RELATED [ChEBI] synonym: "ferrum" RELATED [IUPAC] synonym: "hierro" RELATED [ChEBI] synonym: "InChI=1S/Fe" RELATED InChI [ChEBI] synonym: "Iron" RELATED [KEGG_COMPOUND] synonym: "iron" EXACT IUPAC_NAME [IUPAC] synonym: "iron" RELATED [ChEBI] synonym: "XEEYBQQBJWHFJM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:7439-89-6 "KEGG COMPOUND" xref: DrugBank:DB01592 xref: HMDB:HMDB15531 xref: KEGG:C00023 xref: Reaxys:4122945 "Reaxys" xref: WebElements:Fe is_a: CHEBI:33356 ! iron group element atom relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:76971 ! Escherichia coli metabolite [Term] id: CHEBI:18254 name: ribonucleoside namespace: chebi_ontology alt_id: CHEBI:13014 alt_id: CHEBI:13015 alt_id: CHEBI:13685 alt_id: CHEBI:21085 alt_id: CHEBI:26560 alt_id: CHEBI:4240 alt_id: CHEBI:8844 def: "Any nucleoside where the sugar component is D-ribose." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "133.050" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "a ribonucleoside" RELATED [UniProt] synonym: "C5H9O4R" RELATED FORMULA [ChEBI] synonym: "OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O" RELATED SMILES [ChEBI] synonym: "Ribonucleoside" EXACT [KEGG_COMPOUND] synonym: "ribonucleosides" RELATED [ChEBI] xref: KEGG:C00911 is_a: CHEBI:33838 ! nucleoside is_a: CHEBI:47019 ! dihydroxytetrahydrofuran [Term] id: CHEBI:18274 name: 2'-deoxyribonucleoside namespace: chebi_ontology alt_id: CHEBI:1083 alt_id: CHEBI:11394 alt_id: CHEBI:11567 alt_id: CHEBI:11568 alt_id: CHEBI:19259 alt_id: CHEBI:19560 alt_id: CHEBI:4421 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "117.055" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "2'-Deoxynucleoside" RELATED [KEGG_COMPOUND] synonym: "2'-deoxyribonucleosides" RELATED [ChEBI] synonym: "2-Deoxy-D-ribosyl-base" RELATED [KEGG_COMPOUND] synonym: "a 2'-deoxyribonucleoside" RELATED [UniProt] synonym: "C5H9O3R" RELATED FORMULA [ChEBI] synonym: "Deoxynucleoside" RELATED [KEGG_COMPOUND] synonym: "OC[C@H]1O[C@@H]([*])C[C@@H]1O" RELATED SMILES [ChEBI] xref: KEGG:C02269 xref: KEGG:C03216 is_a: CHEBI:23636 ! deoxyribonucleoside is_a: CHEBI:47018 ! monohydroxytetrahydrofuran [Term] id: CHEBI:18282 name: nucleobase namespace: chebi_ontology alt_id: CHEBI:13873 alt_id: CHEBI:25598 alt_id: CHEBI:2995 def: "That part of DNA or RNA that may be involved in pairing." [] subset: 3_STAR synonym: "a nucleobase" RELATED [UniProt] synonym: "Base" RELATED [KEGG_COMPOUND] synonym: "nucleobases" RELATED [ChEBI] xref: KEGG:C00701 xref: Wikipedia:Nucleobase is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:18283 name: alpha,alpha-trehalose 6-phosphate namespace: chebi_ontology alt_id: CHEBI:10201 alt_id: CHEBI:12285 alt_id: CHEBI:15252 alt_id: CHEBI:22364 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "422.083" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "422.27638" RELATED MASS [ChEBI] synonym: "alpha,alpha'-Trehalose 6-phosphate" RELATED [KEGG_COMPOUND] synonym: "alpha-D-glucopyranosyl 6-O-phosphono-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-D-glucopyranosyl alpha-D-glucopyranoside 6-(dihydrogen phosphate)" RELATED [ChemIDplus] synonym: "C12H23O14P" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1" RELATED InChI [ChEBI] synonym: "LABSPYBHMPDTEL-LIZSDCNHSA-N" RELATED InChIKey [ChEBI] synonym: "OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI] synonym: "Trehalose 6-phosphate" RELATED [KEGG_COMPOUND] xref: Beilstein:59815 "Beilstein" xref: CAS:4484-88-2 "ChemIDplus" xref: DrugBank:DB02430 xref: KEGG:C00689 xref: KEGG:G09795 xref: KNApSAcK:C00007451 is_a: CHEBI:27084 ! trehalose phosphate relationship: has_functional_parent CHEBI:16551 ! alpha,alpha-trehalose relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:58429 ! alpha,alpha-trehalose 6-phosphate(2-) [Term] id: CHEBI:18287 name: L-fucose namespace: chebi_ontology alt_id: CHEBI:13102 alt_id: CHEBI:21293 def: "Any form of fucose having L configuration." [] subset: 3_STAR synonym: "(-)-fucose" RELATED [ChemIDplus] synonym: "(-)-L-fucose" RELATED [ChemIDplus] synonym: "0" RELATED CHARGE [ChEBI] synonym: "164.15648" RELATED MASS [ChEBI] synonym: "6-deoxy-L-galactose" EXACT IUPAC_NAME [IUPAC] synonym: "C6H12O5" RELATED FORMULA [ChEBI] synonym: "L-(-)-fucose" RELATED [ChemIDplus] synonym: "L-Fuc" RELATED [JCBN] synonym: "L-fucose" EXACT IUPAC_NAME [IUPAC] synonym: "L-galactomethylose" RELATED [ChemIDplus] xref: CAS:2438-80-4 "ChemIDplus" xref: PMID:20877283 "Europe PMC" is_a: CHEBI:33984 ! fucose relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:18291 name: manganese atom namespace: chebi_ontology alt_id: CHEBI:13382 alt_id: CHEBI:25153 alt_id: CHEBI:6681 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "25Mn" RELATED [IUPAC] synonym: "54.938" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "54.93805" RELATED MASS [ChEBI] synonym: "[Mn]" RELATED SMILES [ChEBI] synonym: "InChI=1S/Mn" RELATED InChI [ChEBI] synonym: "Mangan" RELATED [NIST_Chemistry_WebBook] synonym: "Manganese" RELATED [KEGG_COMPOUND] synonym: "manganese" EXACT IUPAC_NAME [IUPAC] synonym: "manganese" RELATED [ChEBI] synonym: "manganeso" RELATED [ChEBI] synonym: "manganum" RELATED [ChEBI] synonym: "Mn" RELATED FORMULA [KEGG_COMPOUND] synonym: "Mn" RELATED [IUPAC] synonym: "PWHULOQIROXLJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:7439-96-5 "ChemIDplus" xref: KEGG:C00034 xref: WebElements:Mn is_a: CHEBI:33352 ! manganese group element atom relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:76971 ! Escherichia coli metabolite [Term] id: CHEBI:18295 name: histamine namespace: chebi_ontology alt_id: CHEBI:14401 alt_id: CHEBI:24596 alt_id: CHEBI:43187 alt_id: CHEBI:817 def: "A member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a 2-aminoethyl group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "111.080" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "111.14518" RELATED MASS [ChEBI] synonym: "1H-Imidazole-4-ethanamine" RELATED [KEGG_COMPOUND] synonym: "2-(1H-imidazol-4-yl)ethanamine" EXACT IUPAC_NAME [IUPAC] synonym: "2-(4-Imidazolyl)ethylamine" RELATED [KEGG_COMPOUND] synonym: "C5H9N3" RELATED FORMULA [KEGG_COMPOUND] synonym: "HISTAMINE" EXACT [PDBeChem] synonym: "Histamine" EXACT [KEGG_COMPOUND] synonym: "InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)" RELATED InChI [ChEBI] synonym: "NCCc1c[nH]cn1" RELATED SMILES [ChEBI] synonym: "NTYJJOPFIAHURM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:2012 "Beilstein" xref: CAS:51-45-6 "ChemIDplus" xref: Drug_Central:1375 "DrugCentral" xref: Gmelin:2968 "Gmelin" xref: HMDB:HMDB00870 xref: KEGG:C00388 xref: KEGG:D08040 xref: KNApSAcK:C00001414 xref: MetaCyc:HISTAMINE xref: PDBeChem:HSM xref: PMID:16399866 "Europe PMC" xref: PMID:19547708 "Europe PMC" xref: PMID:19843401 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:24101735 "Europe PMC" xref: Reaxys:2012 "Reaxys" xref: Wikipedia:Histamine is_a: CHEBI:24780 ! imidazoles is_a: CHEBI:64365 ! aralkylamino compound relationship: has_role CHEBI:25512 ! neurotransmitter relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:58432 ! histaminium [Term] id: CHEBI:18300 name: maleic acid namespace: chebi_ontology alt_id: CHEBI:25119 alt_id: CHEBI:43836 alt_id: CHEBI:6653 def: "A butenedioic acid in which the double bond has cis- (Z)-configuration." [] subset: 3_STAR synonym: "(2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(Z)-2-butenedioic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(Z)-butenedioic acid" RELATED [NIST_Chemistry_WebBook] synonym: "0" RELATED CHARGE [ChEBI] synonym: "116.011" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "116.07216" RELATED MASS [ChEBI] synonym: "C4H4O4" RELATED FORMULA [KEGG_COMPOUND] synonym: "cis-1,2-ethylenedicarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "cis-but-2-enedioic acid" RELATED [IUPAC] synonym: "cis-Butenedioic acid" RELATED [KEGG_COMPOUND] synonym: "H2male" RELATED [IUPAC] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-" RELATED InChI [ChEBI] synonym: "MALEIC ACID" EXACT [PDBeChem] synonym: "Maleic acid" EXACT [KEGG_COMPOUND] synonym: "OC(=O)\\C=C/C(O)=O" RELATED SMILES [ChEBI] synonym: "toxilic acid" RELATED [NIST_Chemistry_WebBook] synonym: "VZCYOOQTPOCHFL-UPHRSURJSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1903639 "Beilstein" xref: Beilstein:605762 "Beilstein" xref: CAS:110-16-7 "ChemIDplus" xref: DrugBank:DB04299 xref: Gmelin:49854 "Gmelin" xref: HMDB:HMDB00176 xref: KEGG:C01384 xref: KNApSAcK:C00007417 xref: MetaCyc:MALEATE xref: PDBeChem:MAE xref: PMID:10952545 "Europe PMC" xref: PMID:11386868 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:9591280 "Europe PMC" xref: Reaxys:605762 "Reaxys" xref: Wikipedia:Maleic_acid is_a: CHEBI:22958 ! butenedioic acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:37156 ! maleate(1-) [Term] id: CHEBI:18308 name: acrylic acid namespace: chebi_ontology alt_id: CHEBI:19766 alt_id: CHEBI:19768 alt_id: CHEBI:35853 alt_id: CHEBI:40714 alt_id: CHEBI:8487 def: "A alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2-Propenoic acid" RELATED [KEGG_COMPOUND] synonym: "72.021" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "72.06266" RELATED MASS [ChEBI] synonym: "acroleic acid" RELATED [ChemIDplus] synonym: "Acrylate" RELATED [KEGG_COMPOUND] synonym: "ACRYLIC ACID" EXACT [PDBeChem] synonym: "Acrylic acid" EXACT [KEGG_COMPOUND] synonym: "C3H4O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "ethylenecarboxylic acid" RELATED [NIST_Chemistry_WebBook] synonym: "InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)" RELATED InChI [ChEBI] synonym: "NIXOWILDQLNWCW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "OC(=O)C=C" RELATED SMILES [ChEBI] synonym: "prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Propenoate" RELATED [KEGG_COMPOUND] synonym: "Propenoic acid" RELATED [ChemIDplus] synonym: "Vinylformic acid" RELATED [KEGG_COMPOUND] xref: Beilstein:635743 "Beilstein" xref: CAS:79-10-7 "KEGG COMPOUND" xref: DrugBank:DB02579 xref: Gmelin:1817 "Gmelin" xref: HMDB:HMDB31647 xref: KEGG:C00511 xref: LIPID_MAPS_instance:LMFA01030193 "LIPID MAPS" xref: MetaCyc:MY148411 xref: MetaCyc:MY149879 xref: PDBeChem:AKR xref: PMID:24650085 "Europe PMC" xref: PMID:24673501 "Europe PMC" xref: Reaxys:635743 "Reaxys" xref: Wikipedia:Acrylic_acid is_a: CHEBI:79020 ! alpha,beta-unsaturated monocarboxylic acid relationship: has_role CHEBI:25212 ! metabolite relationship: is_conjugate_acid_of CHEBI:37080 ! acrylate [Term] id: CHEBI:18310 name: alkane namespace: chebi_ontology alt_id: CHEBI:13435 alt_id: CHEBI:22317 alt_id: CHEBI:2576 def: "An acyclic branched or unbranched hydrocarbon having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "15.023" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "alcane" RELATED [IUPAC] synonym: "alcanes" RELATED [IUPAC] synonym: "alcano" RELATED [IUPAC] synonym: "alcanos" RELATED [IUPAC] synonym: "Alkan" RELATED [ChEBI] synonym: "Alkane" EXACT [KEGG_COMPOUND] synonym: "alkane" EXACT IUPAC_NAME [IUPAC] synonym: "alkanes" EXACT IUPAC_NAME [IUPAC] synonym: "an alkane" RELATED [UniProt] synonym: "C[*]" RELATED SMILES [ChEBI] synonym: "CH3R" RELATED FORMULA [ChEBI] synonym: "RH" RELATED [KEGG_COMPOUND] xref: KEGG:C01371 is_a: CHEBI:24632 ! hydrocarbon is_a: CHEBI:33653 ! aliphatic compound [Term] id: CHEBI:18367 name: phosphate(3-) namespace: chebi_ontology alt_id: CHEBI:14791 alt_id: CHEBI:45024 alt_id: CHEBI:7793 def: "A phosphate ion that is the conjugate base of hydrogenphosphate." [] subset: 3_STAR synonym: "-3" RELATED CHARGE [ChEBI] synonym: "94.953" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "94.97136" RELATED MASS [ChEBI] synonym: "[O-]P([O-])([O-])=O" RELATED SMILES [ChEBI] synonym: "[PO4](3-)" RELATED [IUPAC] synonym: "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3" RELATED InChI [ChEBI] synonym: "NBIIXXVUZAFLBC-UHFFFAOYSA-K" RELATED InChIKey [ChEBI] synonym: "O4P" RELATED FORMULA [ChEBI] synonym: "Orthophosphate" RELATED [KEGG_COMPOUND] synonym: "Phosphate" RELATED [KEGG_COMPOUND] synonym: "phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "PHOSPHATE ION" RELATED [PDBeChem] synonym: "PO4(3-)" RELATED [IUPAC] synonym: "tetraoxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "tetraoxophosphate(V)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:3903772 "Beilstein" xref: CAS:14265-44-2 "ChemIDplus" xref: Gmelin:1997 "Gmelin" xref: KEGG:C00009 xref: PDBeChem:PO4 "ChEBI" xref: Reaxys:3903772 "Reaxys" is_a: CHEBI:35780 ! phosphate ion is_a: CHEBI:79387 ! trivalent inorganic anion relationship: is_conjugate_base_of CHEBI:43474 ! hydrogenphosphate [Term] id: CHEBI:18375 name: nucleoside 3',5'-cyclic phosphate namespace: chebi_ontology alt_id: CHEBI:1331 alt_id: CHEBI:14672 alt_id: CHEBI:19833 def: "A ribosyl or deoxyribosyl derivative of a pyrimidine or purine base in which C-3 and C-5 of the ribose ring are engaged in formation of a cyclic mono-, di-, tri- or tetra-phosphate." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "178.003" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "178.07980" RELATED MASS [ChEBI] synonym: "C5H7O5PR2" RELATED FORMULA [ChEBI] synonym: "nucleoside 3',5'-cyclic phosphates" RELATED [ChEBI] synonym: "OP1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1" RELATED SMILES [ChEBI] is_a: CHEBI:23447 ! cyclic nucleotide relationship: is_conjugate_acid_of CHEBI:58464 ! nucleoside 3',5'-cyclic phosphate anion [Term] id: CHEBI:18379 name: nitrile namespace: chebi_ontology alt_id: CHEBI:13212 alt_id: CHEBI:13426 alt_id: CHEBI:13660 alt_id: CHEBI:25547 alt_id: CHEBI:7584 def: "A compound having the structure RC#N; thus a C-substituted derivative of hydrocyanic acid, HC#N. In systematic nomenclature, the suffix nitrile denotes the triply bound #N atom, not the carbon atom attached to it." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "26.003" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "26.01740" RELATED MASS [ChEBI] synonym: "[*]C#N" RELATED SMILES [ChEBI] synonym: "a nitrile" RELATED [UniProt] synonym: "CNR" RELATED FORMULA [ChEBI] synonym: "Nitril" RELATED [ChEBI] synonym: "Nitrile" EXACT [KEGG_COMPOUND] synonym: "nitrile" EXACT [IUPAC] synonym: "nitriles" EXACT IUPAC_NAME [IUPAC] synonym: "nitrilos" RELATED [IUPAC] synonym: "R-CN" RELATED [KEGG_COMPOUND] xref: KEGG:C00726 is_a: CHEBI:23424 ! cyanides relationship: has_part CHEBI:48819 ! cyano group [Term] id: CHEBI:18385 name: thiamine(1+) namespace: chebi_ontology alt_id: CHEBI:15227 alt_id: CHEBI:26941 alt_id: CHEBI:46393 alt_id: CHEBI:9530 subset: 3_STAR synonym: "+1" RELATED CHARGE [ChEBI] synonym: "265.112" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "265.35574" RELATED MASS [ChEBI] synonym: "3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM" RELATED [PDBeChem] synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium" EXACT IUPAC_NAME [IUPAC] synonym: "Aneurin" RELATED [KEGG_COMPOUND] synonym: "Antiberiberi factor" RELATED [KEGG_COMPOUND] synonym: "C12H17N4OS" RELATED FORMULA [KEGG_COMPOUND] synonym: "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1" RELATED SMILES [ChEBI] synonym: "InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1" RELATED InChI [ChEBI] synonym: "JZRWCGZRTZMZEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Thiamin" RELATED [KEGG_COMPOUND] synonym: "Thiamine" RELATED [KEGG_COMPOUND] synonym: "thiamine" RELATED [UniProt] synonym: "thiamine(1+) ion" RELATED [ChEBI] synonym: "thiaminium" RELATED [ChEBI] synonym: "Vitamin B1" RELATED [KEGG_COMPOUND] xref: Beilstein:3595616 "Beilstein" xref: Drug_Central:2832 "DrugCentral" xref: DrugBank:DB00152 xref: Gmelin:334462 "Gmelin" xref: KEGG:C00378 xref: KEGG:D08580 xref: KNApSAcK:C00000775 xref: LINCS:LSM-5996 xref: PDBeChem:VIB xref: Wikipedia:Thiamine is_a: CHEBI:26948 ! thiamine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:49107 ! thiamine(2+) [Term] id: CHEBI:18391 name: D-gluconate namespace: chebi_ontology alt_id: CHEBI:12955 alt_id: CHEBI:20983 alt_id: CHEBI:20985 def: "A gluconate having D-configuration." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "195.050" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "195.14730" RELATED MASS [ChEBI] synonym: "2,3,4,5,6-pentahydroxyhexanoate" RELATED [HMDB] synonym: "C6H11O7" RELATED FORMULA [ChEBI] synonym: "D-gluconate" EXACT IUPAC_NAME [IUPAC] synonym: "D-gluconate" EXACT [UniProt] synonym: "Dextronate" RELATED [HMDB] synonym: "Glycogenate" RELATED [HMDB] synonym: "Glyconate" RELATED [HMDB] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1" RELATED InChI [ChEBI] synonym: "Maltonate" RELATED [HMDB] synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" RELATED SMILES [ChEBI] synonym: "RGHNJXZEOKUKBD-SQOUGZDYSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:3906521 "Beilstein" xref: Gmelin:83544 "Gmelin" xref: HMDB:HMDB00625 xref: KEGG:C00257 "ChEBI" xref: MetaCyc:GLUCONATE xref: PMID:17439666 "Europe PMC" xref: Reaxys:3906521 "Reaxys" is_a: CHEBI:24265 ! gluconate relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:33198 ! D-gluconic acid [Term] id: CHEBI:18401 name: phenylacetate namespace: chebi_ontology alt_id: CHEBI:14779 alt_id: CHEBI:25975 def: "A monocarboxylic acid anion that is the conjugate base of phenylacetic acid." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "135.045" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "135.13998" RELATED MASS [ChEBI] synonym: "2-phenylethanoate" RELATED [ChEBI] synonym: "[O-]C(=O)Cc1ccccc1" RELATED SMILES [ChEBI] synonym: "C8H7O2" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1" RELATED InChI [ChEBI] synonym: "phenylacetate" EXACT [UniProt] synonym: "phenylacetate" EXACT IUPAC_NAME [IUPAC] synonym: "phenylacetate anion" RELATED [ChEBI] synonym: "phenylacetate(1-)" RELATED [ChEBI] synonym: "phenylacetic acid anion" RELATED [ChEBI] synonym: "WLJVXDMOQOGPHL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:3539899 "Beilstein" xref: Gmelin:327522 "Gmelin" xref: MetaCyc:PHENYLACETATE xref: Reaxys:3539899 "Reaxys" xref: UM-BBD_compID:c0211 "UM-BBD" is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_functional_parent CHEBI:30089 ! acetate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30745 ! phenylacetic acid [Term] id: CHEBI:18407 name: hydrogen cyanide namespace: chebi_ontology alt_id: CHEBI:13362 alt_id: CHEBI:5786 def: "A one-carbon compound consisting of a methine group triple bonded to a nitrogen atom" [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "27.011" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "27.02530" RELATED MASS [ChEBI] synonym: "[CHN]" RELATED [IUPAC] synonym: "Blausaeure" RELATED [ChEBI] synonym: "C#N" RELATED SMILES [ChEBI] synonym: "CHN" RELATED FORMULA [KEGG_COMPOUND] synonym: "Cyanwasserstoff" RELATED [NIST_Chemistry_WebBook] synonym: "formonitrile" RELATED [IUPAC] synonym: "HCN" RELATED [KEGG_COMPOUND] synonym: "hydridonitridocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "hydrocyanic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Hydrogen cyanide" EXACT [KEGG_COMPOUND] synonym: "hydrogen cyanide" EXACT [IUPAC] synonym: "hydrogen cyanide" EXACT [UniProt] synonym: "hydrogen(nitridocarbonate)" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/CHN/c1-2/h1H" RELATED InChI [ChEBI] synonym: "LELOWRISYMNNSU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "methanenitrile" EXACT IUPAC_NAME [IUPAC] xref: CAS:74-90-8 "KEGG COMPOUND" xref: HMDB:HMDB60292 xref: KEGG:C01326 xref: KNApSAcK:C00007569 xref: MetaCyc:HCN xref: PMID:19849830 "Europe PMC" xref: PMID:26700190 "Europe PMC" xref: PMID:26778429 "Europe PMC" xref: PMID:26823582 "Europe PMC" xref: PMID:26940198 "Europe PMC" xref: PMID:27123778 "Europe PMC" xref: Reaxys:1718793 "Reaxys" xref: Wikipedia:Hydrogen_cyanide is_a: CHEBI:33405 ! hydracid is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:64909 ! poison relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:17514 ! cyanide relationship: is_tautomer_of CHEBI:36856 ! hydrogen isocyanide [Term] id: CHEBI:18421 name: superoxide namespace: chebi_ontology alt_id: CHEBI:15143 alt_id: CHEBI:26839 alt_id: CHEBI:7710 subset: 3_STAR synonym: "(O2)(.-)" RELATED [IUPAC] synonym: "-1" RELATED CHARGE [ChEBI] synonym: "31.990" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "31.99880" RELATED MASS [ChEBI] synonym: "[O][O-]" RELATED SMILES [ChEBI] synonym: "dioxidanidyl" EXACT IUPAC_NAME [IUPAC] synonym: "dioxide(.1-)" EXACT IUPAC_NAME [IUPAC] synonym: "dioxide(1-)" RELATED [IUPAC] synonym: "Hyperoxid" RELATED [ChEBI] synonym: "hyperoxide" RELATED [IUPAC] synonym: "InChI=1S/HO2/c1-2/h1H/p-1" RELATED InChI [ChEBI] synonym: "O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "O2(-)" RELATED [IUPAC] synonym: "O2(.-)" RELATED [IUPAC] synonym: "O2-" RELATED [KEGG_COMPOUND] synonym: "O2.-" RELATED [KEGG_COMPOUND] synonym: "OUUQCZGPVNCOIJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "superoxide" EXACT [IUPAC] synonym: "superoxide" EXACT [UniProt] synonym: "Superoxide anion" RELATED [KEGG_COMPOUND] synonym: "superoxide anion radical" RELATED [ChemIDplus] synonym: "superoxide radical" RELATED [ChEBI] synonym: "superoxide radical anion" RELATED [ChEBI] synonym: "superoxyde" RELATED [ChEBI] xref: CAS:11062-77-4 "NIST Chemistry WebBook" xref: Gmelin:487 "Gmelin" xref: KEGG:C00704 is_a: CHEBI:33263 ! diatomic oxygen is_a: CHEBI:36876 ! inorganic radical anion is_a: CHEBI:61073 ! oxygen radical relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:19203 name: 1H-pyrrole namespace: chebi_ontology def: "A tautomer of pyrrole that has the double bonds at positions 2 and 4." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-aza-2,4-cyclopentadiene" RELATED [ChemIDplus] synonym: "1H-pyrrole" EXACT [UniProt] synonym: "1H-pyrrole" EXACT IUPAC_NAME [IUPAC] synonym: "67.042" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "67.08924" RELATED MASS [ChEBI] synonym: "c1cc[nH]c1" RELATED SMILES [ChEBI] synonym: "C4H5N" RELATED FORMULA [ChEBI] synonym: "divinyleneimine" RELATED [ChemIDplus] synonym: "divinylenimine" RELATED [NIST_Chemistry_WebBook] synonym: "imidole" RELATED [ChemIDplus] synonym: "InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H" RELATED InChI [ChEBI] synonym: "KAESVJOAVNADME-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "monopyrrole" RELATED [ChemIDplus] synonym: "Pyrrol" RELATED [NIST_Chemistry_WebBook] synonym: "pyrrole" RELATED [ChemIDplus] xref: Beilstein:1159 "Beilstein" xref: CAS:109-97-7 "NIST Chemistry WebBook" xref: Gmelin:1705 "Gmelin" xref: PMID:1556177 "Europe PMC" xref: PMID:2917974 "Europe PMC" is_a: CHEBI:35556 ! pyrrole relationship: is_tautomer_of CHEBI:35557 ! 3H-pyrrole relationship: is_tautomer_of CHEBI:35558 ! 2H-pyrrole [Term] id: CHEBI:19237 name: 2'-deoxyadenosine 5'-phosphate namespace: chebi_ontology subset: 3_STAR synonym: "2'-deoxyadenosine 5'-phosphates" RELATED [ChEBI] is_a: CHEBI:19239 ! 2'-deoxyadenosine phosphate [Term] id: CHEBI:19239 name: 2'-deoxyadenosine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "2'-deoxyadenosine phosphates" RELATED [ChEBI] is_a: CHEBI:23612 ! deoxyadenosine phosphate [Term] id: CHEBI:19254 name: purine 2'-deoxyribonucleoside namespace: chebi_ontology subset: 3_STAR synonym: "purine 2'-deoxyribonucleosides" RELATED [ChEBI] is_a: CHEBI:18274 ! 2'-deoxyribonucleoside is_a: CHEBI:60173 ! purine deoxyribonucleoside [Term] id: CHEBI:19260 name: 2'-deoxyribonucleotide namespace: chebi_ontology subset: 3_STAR synonym: "2'-deoxyribonucleotides" RELATED [ChEBI] is_a: CHEBI:19569 ! 2-deoxyribose phosphate is_a: CHEBI:4431 ! deoxyribonucleotide is_a: CHEBI:47018 ! monohydroxytetrahydrofuran [Term] id: CHEBI:19569 name: 2-deoxyribose phosphate namespace: chebi_ontology alt_id: CHEBI:60749 def: "A deoxyaldopentose phosphate in which the deoxyaldopentose is 2-deoxyribose." [] subset: 3_STAR synonym: "2-deoxyribose phosphates" RELATED [ChEBI] synonym: "deoxyribose phosphate" RELATED [ChEBI] is_a: CHEBI:23634 ! deoxyaldopentose phosphate [Term] id: CHEBI:19834 name: 3',5'-cyclic purine nucleotide namespace: chebi_ontology subset: 3_STAR synonym: "3',5'-cyclic purine nucleotides" RELATED [ChEBI] is_a: CHEBI:18375 ! nucleoside 3',5'-cyclic phosphate is_a: CHEBI:36982 ! cyclic purine nucleotide [Term] id: CHEBI:204928 name: cefotaxime namespace: chebi_ontology alt_id: CHEBI:112504 alt_id: CHEBI:3497 alt_id: CHEBI:41475 def: "A cephalosporin compound having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups." [] subset: 3_STAR synonym: "(6R,7R)-3-(acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [IUPAC] synonym: "(6R,7R)-3-Acetoxymethyl-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL] synonym: "(6R,7R,Z)-3-(acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid" RELATED [ChEMBL] synonym: "0" RELATED CHARGE [ChEBI] synonym: "3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "455.057" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "455.46500" RELATED MASS [ChEBI] synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\\c1csc(N)n1)C(O)=O" RELATED SMILES [ChEBI] synonym: "C16H17N5O7S2" RELATED FORMULA [KEGG_COMPOUND] synonym: "cefotaxima" RELATED INN [ChemIDplus] synonym: "cefotaxime" RELATED INN [KEGG_DRUG] synonym: "cefotaximum" RELATED INN [ChemIDplus] synonym: "Cephotaxime" RELATED [ChemIDplus] synonym: "GPRBEKHLDVQUJE-QSWIMTSFSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1" RELATED InChI [ChEBI] xref: Beilstein:1096643 "Beilstein" xref: CAS:63527-52-6 "KEGG DRUG" xref: colombos:CEFOTAXIME xref: Drug_Central:546 "DrugCentral" xref: DrugBank:DB00493 xref: KEGG:C06885 xref: KEGG:D07647 xref: Patent:DE2556736 xref: Patent:DE2702501 xref: Patent:US4098888 xref: Patent:US4152432 xref: PDBeChem:CE3 xref: PMID:10866367 "ChEMBL" xref: PMID:11034276 "Europe PMC" xref: PMID:11061623 "Europe PMC" xref: PMID:11677129 "ChEMBL" xref: PMID:12833570 "Europe PMC" xref: PMID:1384868 "Europe PMC" xref: PMID:14512220 "Europe PMC" xref: PMID:1502708 "Europe PMC" xref: PMID:15164972 "Europe PMC" xref: PMID:15361989 "Europe PMC" xref: PMID:15969234 "Europe PMC" xref: PMID:1635063 "ChEMBL" xref: PMID:17006042 "Europe PMC" xref: PMID:17386217 "Europe PMC" xref: PMID:18611527 "Europe PMC" xref: PMID:19741292 "Europe PMC" xref: PMID:21425867 "Europe PMC" xref: PMID:24038683 "Europe PMC" xref: PMID:24211456 "Europe PMC" xref: PMID:9131470 "Europe PMC" xref: Reaxys:1096643 "Reaxys" xref: Wikipedia:Cefotaxime is_a: CHEBI:23066 ! cephalosporin is_a: CHEBI:36816 ! oxime O-ether is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:53670 ! cefotaxime(1-) [Term] id: CHEBI:20569 name: EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitor namespace: chebi_ontology def: "An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of 3-phosphoshikimate 1-carboxyvinyltransferase (EC 2.5.1.19)." [] subset: 3_STAR synonym: "3-enol-pyruvoylshikimate-5-phosphate synthase inhibitor" RELATED [ChEBI] synonym: "3-enol-pyruvoylshikimate-5-phosphate synthase inhibitors" RELATED [ChEBI] synonym: "3-phosphoshikimate 1-carboxyvinyltransferase (EC 2.5.1.19) inhibitor" RELATED [ChEBI] synonym: "3-phosphoshikimate 1-carboxyvinyltransferase (EC 2.5.1.19) inhibitors" RELATED [ChEBI] synonym: "3-phosphoshikimate 1-carboxyvinyltransferase inhibitor" RELATED [ChEBI] synonym: "3-phosphoshikimate 1-carboxyvinyltransferase inhibitors" RELATED [ChEBI] synonym: "5-enolpyruvylshikimate-3-phosphate synthase inhibitor" RELATED [ChEBI] synonym: "5-enolpyruvylshikimate-3-phosphate synthase inhibitors" RELATED [ChEBI] synonym: "EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitors" RELATED [ChEBI] synonym: "EC 2.5.1.19 inhibitor" RELATED [ChEBI] synonym: "EC 2.5.1.19 inhibitors" RELATED [ChEBI] synonym: "EPSP synthase inhibitor" RELATED [ChEBI] synonym: "EPSP synthase inhibitors" RELATED [ChEBI] synonym: "phosphoenolpyruvate:3-phosphoshikimate 5-O-(1-carboxyvinyl)-transferase inhibitor" RELATED [ChEBI] synonym: "phosphoenolpyruvate:3-phosphoshikimate 5-O-(1-carboxyvinyl)-transferase inhibitors" RELATED [ChEBI] is_a: CHEBI:76663 ! EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor [Term] id: CHEBI:20664 name: 5beta-cholane namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "330.329" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "330.59028" RELATED MASS [ChEBI] synonym: "5beta-cholane" EXACT IUPAC_NAME [IUPAC] synonym: "[H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])CC2)[C@H](C)CCC" RELATED SMILES [ChEBI] synonym: "C24H42" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI] synonym: "QSHQKIURKJITMZ-OBUPQJQESA-N" RELATED InChIKey [ChEBI] xref: Beilstein:2048472 "Beilstein" is_a: CHEBI:35519 ! cholane [Term] id: CHEBI:20702 name: 2-aminopurines namespace: chebi_ontology def: "Any aminopurine having the amino substituent at the 2-position." [] subset: 3_STAR synonym: "2-aminopurines" EXACT [ChEBI] is_a: CHEBI:22527 ! aminopurine [Term] id: CHEBI:20706 name: 6-aminopurines namespace: chebi_ontology def: "Any compound having 6-aminopurine (adenine) as part of its structure." [] subset: 3_STAR synonym: "6-aminopurines" EXACT [ChEBI] xref: PMID:1646334 "Europe PMC" xref: PMID:18524423 "Europe PMC" xref: PMID:7342604 "Europe PMC" is_a: CHEBI:22527 ! aminopurine [Term] id: CHEBI:20854 name: ATP synthase inhibitor namespace: chebi_ontology def: "A mitochondrial respiratory-chain inhibitor that interferes with the action of ATP synthase." [] subset: 3_STAR is_a: CHEBI:25355 ! mitochondrial respiratory-chain inhibitor is_a: CHEBI:73216 ! EC 3.6.* (hydrolases acting on acid anhydrides) inhibitor [Term] id: CHEBI:21006 name: D-glucose monophosphate namespace: chebi_ontology subset: 3_STAR synonym: "C6H13O9P" RELATED FORMULA [ChEBI] synonym: "D-glucose monophosphate" EXACT [ChEBI] synonym: "D-glucose monophosphates" RELATED [ChEBI] is_a: CHEBI:21008 ! glucose phosphate relationship: has_functional_parent CHEBI:17634 ! D-glucose [Term] id: CHEBI:21008 name: glucose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "glucose phosphates" RELATED [ChEBI] is_a: CHEBI:21037 ! aldohexose phosphate [Term] id: CHEBI:21037 name: aldohexose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "aldohexose phosphate" EXACT [ChEBI] synonym: "aldohexose phosphates" RELATED [ChEBI] is_a: CHEBI:35131 ! aldose phosphate is_a: CHEBI:47878 ! hexose phosphate [Term] id: CHEBI:21241 name: vitamin C namespace: chebi_ontology subset: 3_STAR synonym: "Vitamin C" EXACT [ChEBI] synonym: "vitamina C" RELATED [ChEBI] synonym: "vitamine C" RELATED [ChEBI] synonym: "vitaminum C" RELATED [ChEBI] xref: PMID:21885436 "Europe PMC" is_a: CHEBI:27314 ! water-soluble vitamin is_a: CHEBI:85046 ! skin lightening agent [Term] id: CHEBI:21336 name: L-idonic acid namespace: chebi_ontology def: "The L-enantiomer of idonic acid." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "196.058" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "196.15530" RELATED MASS [ChEBI] synonym: "C6H12O7" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5+/m0/s1" RELATED InChI [ChEBI] synonym: "L-idonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI] synonym: "RGHNJXZEOKUKBD-SKNVOMKLSA-N" RELATED InChIKey [ChEBI] xref: CAS:1114-17-6 "KEGG COMPOUND" xref: ECMDB:ECMDB21376 xref: KEGG:C00770 xref: PMID:1182275 "Europe PMC" xref: PMID:14973046 "Europe PMC" xref: Reaxys:1726056 "Reaxys" is_a: CHEBI:21337 ! idonic acid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:17796 ! L-idonate [Term] id: CHEBI:21337 name: idonic acid namespace: chebi_ontology subset: 3_STAR synonym: "C6H12O7" RELATED FORMULA [ChEBI] synonym: "L-idonic acids" RELATED [ChEBI] is_a: CHEBI:33752 ! hexonic acid relationship: is_conjugate_acid_of CHEBI:33529 ! idonate [Term] id: CHEBI:21545 name: N-acetyl-L-amino acid namespace: chebi_ontology def: "An L-amino acid having an N-acetyl substituent." [] subset: 3_STAR is_a: CHEBI:21575 ! N-acetyl-amino acid is_a: CHEBI:21644 ! N-acyl-L-amino acid [Term] id: CHEBI:21575 name: N-acetyl-amino acid namespace: chebi_ontology alt_id: CHEBI:7105 def: "An N-acyl-amino acid that has acetyl as the acyl group." [] subset: 3_STAR synonym: "N-Acetyl amino acid" RELATED [KEGG_COMPOUND] synonym: "N-acetyl-amino acids" RELATED [ChEBI] is_a: CHEBI:22160 ! acetamides is_a: CHEBI:22195 ! acetyl-amino acid is_a: CHEBI:51569 ! N-acyl-amino acid relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:21601 name: N-acetyl-D-hexosamine namespace: chebi_ontology def: "Any N-acetylhexosamine in which the hexosamine has D-configuration. The structure provided is an illustrative example of the pyranose form of an N-acetyl-D-hexosamine." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "221.090" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "221.208" RELATED MASS [ChEBI] synonym: "C1(C(C([C@@H](CO)OC1O)O)O)NC(C)=O" RELATED SMILES [ChEBI] synonym: "C8H15NO6" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5?,6?,7?,8?/m1/s1" RELATED InChI [ChEBI] synonym: "N-acetyl-D-hexosamine" EXACT [UniProt] synonym: "N-acetyl-D-hexosamines" RELATED [ChEBI] synonym: "N-acetylhexosamine" RELATED [ChEBI] synonym: "N-acetylhexosamines" RELATED [ChEBI] synonym: "OVRNDRQMDRJTHS-BKJPEWSUSA-N" RELATED InChIKey [ChEBI] is_a: CHEBI:7203 ! N-acetylhexosamine [Term] id: CHEBI:21619 name: N-acetylneuraminates namespace: chebi_ontology subset: 3_STAR synonym: "N-acetylneuraminate" RELATED [ChEBI] is_a: CHEBI:21663 ! N-acylneuraminates [Term] id: CHEBI:21622 name: N-acetylneuraminic acids namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:16498 ! N-acylneuraminic acid [Term] id: CHEBI:21637 name: N-acyl-D-glucosamine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "N-acyl-D-glucosamine phosphates" RELATED [ChEBI] is_a: CHEBI:24269 ! glucosamine phosphate [Term] id: CHEBI:21638 name: N-acylglucosamine namespace: chebi_ontology subset: 3_STAR synonym: "N-acylglucosamine" EXACT [ChEBI] synonym: "N-acylglucosamines" RELATED [ChEBI] is_a: CHEBI:21656 ! N-acyl-hexosamine is_a: CHEBI:24271 ! glucosamines [Term] id: CHEBI:21644 name: N-acyl-L-amino acid namespace: chebi_ontology def: "Any N-acylamino acid having L-configuration." [] subset: 3_STAR is_a: CHEBI:51569 ! N-acyl-amino acid relationship: is_enantiomer_of CHEBI:15778 ! N-acyl-D-amino acid [Term] id: CHEBI:21655 name: N-acylgalactosamine namespace: chebi_ontology subset: 3_STAR synonym: "N-acylgalactosamine" EXACT [ChEBI] synonym: "N-acylgalactosamines" RELATED [ChEBI] is_a: CHEBI:21656 ! N-acyl-hexosamine is_a: CHEBI:24156 ! galactosamine [Term] id: CHEBI:21656 name: N-acyl-hexosamine namespace: chebi_ontology subset: 3_STAR synonym: "N-acyl-hexosamine" EXACT [ChEBI] synonym: "N-acyl-hexosamines" RELATED [ChEBI] is_a: CHEBI:24586 ! hexosamine [Term] id: CHEBI:21663 name: N-acylneuraminates namespace: chebi_ontology subset: 3_STAR synonym: "N-acylneuraminate" RELATED [ChEBI] is_a: CHEBI:25506 ! neuraminates [Term] id: CHEBI:21731 name: N-glycosyl compound namespace: chebi_ontology def: "A glycosyl compound arising formally from the elimination of water from a glycosidic hydroxy group and an H atom bound to a nitrogen atom, thus creating a C-N bond." [] subset: 3_STAR synonym: "glycosylamine" EXACT IUPAC_NAME [IUPAC] synonym: "glycosylamines" RELATED [IUPAC] synonym: "N-glycoside" RELATED [ChEBI] synonym: "N-glycosides" RELATED [ChEBI] synonym: "N-glycosyl compounds" RELATED [ChEBI] is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:63161 ! glycosyl compound [Term] id: CHEBI:21759 name: N-methyl-N'-nitro-N-nitrosoguanidine namespace: chebi_ontology alt_id: CHEBI:34872 def: "An N-nitroguanidine compound having nitroso and methyl substituents at the N'-position" [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-Methyl-1-nitroso-3-nitroguanidine" RELATED [ChemIDplus] synonym: "1-Methyl-3-nitro-1-nitrosoguanidine" RELATED [KEGG_COMPOUND] synonym: "1-methyl-3-nitro-1-nitrosoguanidine" EXACT IUPAC_NAME [IUPAC] synonym: "1-Nitroso-3-nitro-1-methylguanidine" RELATED [ChemIDplus] synonym: "147.039" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "147.09280" RELATED MASS [ChEBI] synonym: "C2H5N5O3" RELATED FORMULA [ChEBI] synonym: "CN(N=O)C(=N)N[N+]([O-])=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)" RELATED InChI [ChEBI] synonym: "Methylnitronitrosoguanidine" RELATED [KEGG_COMPOUND] synonym: "MNG" RELATED [ChemIDplus] synonym: "MNNG" RELATED [KEGG_COMPOUND] synonym: "MNNG" RELATED [ChemIDplus] synonym: "N'-Nitro-N-nitroso-N-methylguanidine" RELATED [ChemIDplus] synonym: "N-Methyl-N',2-dioxohydrazinecarboximidohydrazide 2-oxide" RELATED [NIST_Chemistry_WebBook] synonym: "N-Methyl-N'-nitro-N-nitrosoguanidine" EXACT [KEGG_COMPOUND] synonym: "N-Methyl-N-nitroso-N'-nitroguanidine" RELATED [ChEBI] synonym: "N-Methyl-N-nitroso-N'-nitroguanidine" RELATED [ChemIDplus] synonym: "N-Methyl-N-nitrosonitroguanidin" RELATED [ChEBI] synonym: "N-Nitroso-N-methyl-N'-nitroguanidine" RELATED [ChemIDplus] synonym: "VZUNGTLZRAYYDE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1779490 "Beilstein" xref: CAS:70-25-7 "ChemIDplus" xref: KEGG:C14592 is_a: CHEBI:35800 ! nitroso compound relationship: has_functional_parent CHEBI:39179 ! nitroguanidine relationship: has_role CHEBI:22333 ! alkylating agent [Term] id: CHEBI:22063 name: sulfoxide namespace: chebi_ontology alt_id: CHEBI:35813 def: "An organosulfur compound having the structure R2S=O or R2C=S=O (R =/= H)." [] subset: 3_STAR synonym: "S-oxides" RELATED [ChEBI] synonym: "sulfoxide" EXACT [ChEBI] synonym: "sulfoxides" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound [Term] id: CHEBI:22160 name: acetamides namespace: chebi_ontology def: "Compounds with the general formula RNHC(=O)CH3." [] subset: 3_STAR is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:22194 name: acetyl-L-serine namespace: chebi_ontology def: "An acetyl-amino acid in which the amino acid specified is L-serine." [] subset: 3_STAR synonym: "acetyl-L-serines" RELATED [ChEBI] is_a: CHEBI:22195 ! acetyl-amino acid is_a: CHEBI:84135 ! L-serine derivative [Term] id: CHEBI:22195 name: acetyl-amino acid namespace: chebi_ontology def: "Any amino acid derivative that is the N-acetyl or O-acetyl derivative of an amino acid." [] subset: 3_STAR synonym: "acetyl-amino acids" RELATED [ChEBI] is_a: CHEBI:83821 ! amino acid derivative [Term] id: CHEBI:22213 name: acridines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:39206 ! dibenzopyridine [Term] id: CHEBI:22221 name: acyl group namespace: chebi_ontology def: "An organic group formed by removing one or more hydroxy groups from an oxoacid that has the general structure RkE(=O)l(OH)m (l =/= 0). Although the term is almost always applied to organic compounds, with carboxylic acid as the oxoacid, acyl groups can in principle be derived from other types of acids such as sulfonic acids or phosphonic acids." [] subset: 3_STAR synonym: "acyl group" EXACT [IUPAC] synonym: "acyl groups" RELATED [ChEBI] synonym: "alkanoyl" EXACT IUPAC_NAME [IUPAC] synonym: "alkanoyl group" RELATED [ChEBI] synonym: "groupe acyle" RELATED [IUPAC] is_a: CHEBI:33247 ! organic group [Term] id: CHEBI:22251 name: adenosine bisphosphate namespace: chebi_ontology subset: 3_STAR synonym: "adenosine bisphosphates" RELATED [ChEBI] is_a: CHEBI:22256 ! adenosine phosphate is_a: CHEBI:61078 ! purine nucleoside bisphosphate is_a: CHEBI:61079 ! ribonucleoside bisphosphate [Term] id: CHEBI:22256 name: adenosine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "adenosine phosphates" RELATED [ChEBI] is_a: CHEBI:61296 ! adenyl ribonucleotide relationship: has_functional_parent CHEBI:16335 ! adenosine [Term] id: CHEBI:22260 name: adenosines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:26399 ! purine ribonucleoside relationship: has_functional_parent CHEBI:16708 ! adenine [Term] id: CHEBI:22289 name: aldaric acid anion namespace: chebi_ontology subset: 3_STAR synonym: "aldarate" RELATED [ChEBI] synonym: "aldarates" RELATED [ChEBI] synonym: "aldaric acid anions" RELATED [ChEBI] is_a: CHEBI:33721 ! carbohydrate acid anion is_a: CHEBI:35693 ! dicarboxylic acid anion relationship: is_conjugate_base_of CHEBI:22290 ! aldaric acid [Term] id: CHEBI:22290 name: aldaric acid namespace: chebi_ontology def: "Dicarboxylic acids formed from aldoses by replacement of both terminal groups (CHO and CH2OH) by carboxy groups." [] subset: 3_STAR synonym: "aldaric acid" EXACT [ChEBI] synonym: "aldaric acids" RELATED [ChEBI] is_a: CHEBI:33720 ! carbohydrate acid is_a: CHEBI:35692 ! dicarboxylic acid relationship: is_conjugate_acid_of CHEBI:22289 ! aldaric acid anion [Term] id: CHEBI:22297 name: alditol phosphate namespace: chebi_ontology subset: 3_STAR synonym: "alditol phosphate" EXACT [ChEBI] synonym: "alditol phosphates" RELATED [ChEBI] is_a: CHEBI:26816 ! carbohydrate phosphate is_a: CHEBI:63423 ! alditol derivative [Term] id: CHEBI:22299 name: aldonate namespace: chebi_ontology subset: 3_STAR synonym: "aldonate" EXACT [ChEBI] synonym: "aldonates" RELATED [ChEBI] is_a: CHEBI:33721 ! carbohydrate acid anion is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:22301 ! aldonic acid [Term] id: CHEBI:22301 name: aldonic acid namespace: chebi_ontology def: "Any carbohydrate acid formed by oxidising the aldehyde functional group of an aldose to a carboxylic acid functional group. Aldonic acids have the general formula HOCH2[CH(OH)]nC(=O)OH." [] subset: 3_STAR synonym: "aldonic acid" EXACT [ChEBI] synonym: "aldonic acids" RELATED [ChEBI] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:33720 ! carbohydrate acid relationship: is_conjugate_acid_of CHEBI:22299 ! aldonate relationship: is_conjugate_base_of CHEBI:71671 ! aldonate(1-) [Term] id: CHEBI:22313 name: alkaline earth metal atom namespace: chebi_ontology subset: 3_STAR synonym: "alkaline earth metal" RELATED [ChEBI] synonym: "alkaline earth metals" EXACT IUPAC_NAME [IUPAC] synonym: "alkaline-earth metal" RELATED [ChEBI] synonym: "alkaline-earth metals" RELATED [ChEBI] synonym: "Erdalkalimetall" RELATED [ChEBI] synonym: "Erdalkalimetalle" RELATED [ChEBI] synonym: "metal alcalino-terreux" RELATED [ChEBI] synonym: "metal alcalinoterreo" RELATED [ChEBI] synonym: "metales alcalinoterreos" RELATED [ChEBI] synonym: "metaux alcalino-terreux" RELATED [ChEBI] is_a: CHEBI:33318 ! main group element atom is_a: CHEBI:33521 ! metal atom is_a: CHEBI:33559 ! s-block element atom [Term] id: CHEBI:22314 name: alkali metal atom namespace: chebi_ontology subset: 3_STAR synonym: "alkali metal" RELATED [ChEBI] synonym: "alkali metals" EXACT IUPAC_NAME [IUPAC] synonym: "Alkalimetall" RELATED [ChEBI] synonym: "Alkalimetalle" RELATED [ChEBI] synonym: "metal alcalin" RELATED [ChEBI] synonym: "metal alcalino" RELATED [ChEBI] synonym: "metales alcalinos" RELATED [ChEBI] synonym: "metaux alcalins" RELATED [ChEBI] is_a: CHEBI:33318 ! main group element atom is_a: CHEBI:33521 ! metal atom is_a: CHEBI:33559 ! s-block element atom [Term] id: CHEBI:22323 name: alkyl group namespace: chebi_ontology def: "A univalent group -CnH2n+1 derived from an alkane by removal of a hydrogen atom from any carbon atom." [] subset: 3_STAR synonym: "alkyl group" EXACT IUPAC_NAME [IUPAC] synonym: "alkyl groups" EXACT IUPAC_NAME [IUPAC] synonym: "groupe alkyle" RELATED [IUPAC] synonym: "grupo alquilo" RELATED [IUPAC] synonym: "grupos alquilo" RELATED [IUPAC] is_a: CHEBI:33248 ! hydrocarbyl group relationship: is_substituent_group_from CHEBI:18310 ! alkane [Term] id: CHEBI:22324 name: alkyl phosphate namespace: chebi_ontology subset: 3_STAR synonym: "alkyl phosphates" RELATED [ChEBI] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester [Term] id: CHEBI:22331 name: alkylamines namespace: chebi_ontology def: "Any amine formally derived from ammonia by replacing one, two or three hydrogen atoms by alkyl groups." [] subset: 3_STAR is_a: CHEBI:32952 ! amine [Term] id: CHEBI:22333 name: alkylating agent namespace: chebi_ontology def: "Highly reactive chemical that introduces alkyl radicals into biologically active molecules and thereby prevents their proper functioning. It could be used as an antineoplastic agent, but it might be very toxic, with carcinogenic, mutagenic, teratogenic, and immunosuppressant actions. It could also be used as a component of poison gases." [] subset: 3_STAR is_a: CHEBI:25435 ! mutagen [Term] id: CHEBI:22479 name: amino cyclitol glycoside namespace: chebi_ontology subset: 3_STAR synonym: "amino cyclitol glycoside" EXACT [ChEBI] synonym: "amino cyclitol glycosides" RELATED [ChEBI] is_a: CHEBI:23451 ! cyclitol is_a: CHEBI:24400 ! glycoside [Term] id: CHEBI:22480 name: amino disaccharide namespace: chebi_ontology def: "A disaccharide derivative that is a disaccharide having one or more substituted or unsubstituted amino groups in place of hydroxy groups at unspecified positions." [] subset: 3_STAR synonym: "amino-disaccharides" RELATED [ChEBI] is_a: CHEBI:22483 ! amino oligosaccharide is_a: CHEBI:63353 ! disaccharide derivative [Term] id: CHEBI:22483 name: amino oligosaccharide namespace: chebi_ontology subset: 3_STAR synonym: "amino oligosaccharides" RELATED [ChEBI] is_a: CHEBI:63563 ! oligosaccharide derivative [Term] id: CHEBI:22494 name: aminobenzoate namespace: chebi_ontology subset: 3_STAR synonym: "aminobenzoates" RELATED [ChEBI] is_a: CHEBI:22718 ! benzoates [Term] id: CHEBI:22495 name: aminobenzoic acid namespace: chebi_ontology subset: 3_STAR synonym: "Aminobenzoesaeure" RELATED [ChEBI] synonym: "aminobenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "C7H7NO2" RELATED FORMULA [ChEBI] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:33856 ! aromatic amino acid [Term] id: CHEBI:22507 name: aminoglycoside antibiotic namespace: chebi_ontology subset: 3_STAR synonym: "aminoglycoside antibiotics" RELATED [ChEBI] is_a: CHEBI:23007 ! carbohydrate-containing antibiotic is_a: CHEBI:47779 ! aminoglycoside [Term] id: CHEBI:22527 name: aminopurine namespace: chebi_ontology def: "Any purine having at least one amino substituent." [] subset: 3_STAR synonym: "aminopurines" RELATED [ChEBI] is_a: CHEBI:26401 ! purines [Term] id: CHEBI:22529 name: amino sugar phosphate namespace: chebi_ontology subset: 3_STAR synonym: "amino sugar phosphate" EXACT [ChEBI] synonym: "amino sugar phosphates" RELATED [ChEBI] is_a: CHEBI:28963 ! amino sugar is_a: CHEBI:33447 ! phospho sugar [Term] id: CHEBI:22562 name: anilines namespace: chebi_ontology def: "Any aromatic amine that is benzene carrying at least one amino substituent and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33860 ! aromatic amine [Term] id: CHEBI:22563 name: anion namespace: chebi_ontology def: "A monoatomic or polyatomic species having one or more elementary charges of the electron." [] subset: 3_STAR synonym: "Anion" EXACT [ChEBI] synonym: "anion" EXACT IUPAC_NAME [IUPAC] synonym: "anion" EXACT [ChEBI] synonym: "Anionen" RELATED [ChEBI] synonym: "aniones" RELATED [ChEBI] synonym: "anions" RELATED [IUPAC] is_a: CHEBI:24870 ! ion property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:22565 name: ansamycin namespace: chebi_ontology def: "A class of macrocyclic lactams that consist of an aromatic (phenyl or naphthyl) or quinonoid (benzoquinone or naphthoquinone) moiety that is bridged by an aliphatic chain." [] subset: 3_STAR xref: Wikipedia:Ansamycin is_a: CHEBI:24995 ! lactam is_a: CHEBI:26188 ! polyketide is_a: CHEBI:51026 ! macrocycle [Term] id: CHEBI:22586 name: antioxidant namespace: chebi_ontology def: "A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides." [] subset: 3_STAR synonym: "antioxidants" RELATED [ChEBI] synonym: "antioxydant" RELATED [ChEBI] synonym: "antoxidant" RELATED [ChEBI] is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:22587 name: antiviral agent namespace: chebi_ontology def: "A substance that destroys or inhibits replication of viruses." [] subset: 3_STAR synonym: "anti-viral agent" RELATED [ChEBI] synonym: "anti-viral agents" RELATED [ChEBI] synonym: "antiviral" RELATED [ChEBI] synonym: "antiviral agents" RELATED [ChEBI] synonym: "antivirals" RELATED [ChEBI] is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:22599 name: arabinose namespace: chebi_ontology alt_id: CHEBI:33943 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "150.12990" RELATED MASS [ChEBI] synonym: "Ara" RELATED [JCBN] synonym: "arabino-pentose" EXACT IUPAC_NAME [IUPAC] synonym: "arabinose" EXACT [ChEBI] synonym: "arabinose" EXACT IUPAC_NAME [IUPAC] synonym: "C5H10O5" RELATED FORMULA [ChEBI] xref: CAS:147-81-9 "ChemIDplus" xref: colombos:ARABINOSE xref: HMDB:HMDB29942 xref: Wikipedia:Arabinose is_a: CHEBI:33916 ! aldopentose relationship: has_role CHEBI:78675 ! fundamental metabolite [Term] id: CHEBI:22632 name: arsenic molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "arsenic compounds" RELATED [ChEBI] synonym: "arsenic molecular entities" RELATED [ChEBI] synonym: "arsenic molecular entity" EXACT [ChEBI] is_a: CHEBI:33302 ! pnictogen molecular entity relationship: has_part CHEBI:27563 ! arsenic atom [Term] id: CHEBI:22633 name: arsenite ion namespace: chebi_ontology def: "An arsenic oxoanion resulting from the removal of one or more protons from arsenous acid." [] subset: 3_STAR synonym: "arsenite anions" RELATED [ChEBI] synonym: "arsenite ions" RELATED [ChEBI] is_a: CHEBI:24834 ! inorganic anion is_a: CHEBI:35776 ! arsenic oxoanion [Term] id: CHEBI:22645 name: arenecarboxamide namespace: chebi_ontology def: "A monocarboxylic acid amide in which the amide linkage is bonded directly to an arene ring system." [] subset: 3_STAR synonym: "arenecarboxamides" RELATED [ChEBI] is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:62733 ! aromatic amide [Term] id: CHEBI:22651 name: ascorbate namespace: chebi_ontology def: "A ketoaldonate that is the conjugate base of ascorbic acid." [] subset: 3_STAR is_a: CHEBI:24961 ! ketoaldonate relationship: has_role CHEBI:22586 ! antioxidant relationship: is_conjugate_base_of CHEBI:22652 ! ascorbic acid [Term] id: CHEBI:22652 name: ascorbic acid namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:24963 ! ketoaldonic acid relationship: is_conjugate_acid_of CHEBI:22651 ! ascorbate [Term] id: CHEBI:22653 name: asparagine namespace: chebi_ontology def: "An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "132.053" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "132.11800" RELATED MASS [ChEBI] synonym: "2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC] synonym: "2-amino-3-carbamoylpropanoic acid" RELATED [JCBN] synonym: "ASN" RELATED [ChEBI] synonym: "Asn" RELATED [ChEBI] synonym: "Asparagin" RELATED [ChEBI] synonym: "asparagina" RELATED [ChEBI] synonym: "asparagine" EXACT IUPAC_NAME [IUPAC] synonym: "C4H8N2O3" RELATED FORMULA [ChEBI] synonym: "DCXYFEDJOCDNAF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "DL-Asparagine" RELATED [KEGG_COMPOUND] synonym: "Hasp" RELATED [IUPAC] synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)" RELATED InChI [ChEBI] synonym: "N" RELATED [ChEBI] synonym: "NC(CC(N)=O)C(O)=O" RELATED SMILES [ChEBI] xref: Beilstein:1723525 "Beilstein" xref: CAS:3130-87-8 "ChemIDplus" xref: Gmelin:279043 "Gmelin" xref: KEGG:C16438 xref: PMID:22264337 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: Reaxys:1723525 "Reaxys" xref: Wikipedia:Asparagine is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35735 ! dicarboxylic acid monoamide relationship: has_part CHEBI:50330 ! 2-amino-2-oxoethyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:32660 ! asparaginate relationship: is_conjugate_base_of CHEBI:32661 ! asparaginium [Term] id: CHEBI:22658 name: aspartate family amino acid namespace: chebi_ontology def: "An L-alpha-amino acid which is L-aspartic acid or any of the essential amino acids biosynthesised from it (asparagine, lysine, methionine, threonine and isoleucine). A closed class." [] subset: 3_STAR synonym: "aspartate family amino acids" RELATED [ChEBI] synonym: "aspartic acid family amino acid" RELATED [ChEBI] synonym: "aspartic acid family amino acids" RELATED [ChEBI] synonym: "oxaloacetate family amino acid" RELATED [ChEBI] synonym: "oxaloacetate family amino acids" RELATED [ChEBI] synonym: "oxaloacetate/aspartate family amino acid" RELATED [ChEBI] synonym: "oxaloacetate/aspartate family amino acids" RELATED [ChEBI] xref: PMID:4386082 "Europe PMC" xref: PMID:4394351 "Europe PMC" xref: PMID:4721772 "Europe PMC" xref: PMID:5016260 "Europe PMC" xref: PMID:5074276 "Europe PMC" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:83813 ! proteinogenic amino acid relationship: MCO:0000858 MCO:0000864 ! sucrose 15% carbon source [Term] id: CHEBI:22660 name: aspartic acid namespace: chebi_ontology def: "An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent" [] subset: 3_STAR synonym: "(+-)-Aspartic acid" RELATED [ChemIDplus] synonym: "(R,S)-Aspartic acid" RELATED [ChemIDplus] synonym: "0" RELATED CHARGE [ChEBI] synonym: "133.038" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "133.10272" RELATED MASS [ChEBI] synonym: "2-aminobutanedioic acid" RELATED [IUPAC] synonym: "Asp" RELATED [ChEBI] synonym: "Aspartic acid" EXACT [KEGG_COMPOUND] synonym: "aspartic acid" EXACT IUPAC_NAME [IUPAC] synonym: "C4H7NO4" RELATED FORMULA [ChEBI] synonym: "CKLJMWTZIZZHCS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "D" RELATED [ChEBI] synonym: "DL-Aminosuccinic acid" RELATED [ChemIDplus] synonym: "DL-Asparagic acid" RELATED [ChemIDplus] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI] synonym: "NC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI] xref: Beilstein:774618 "Beilstein" xref: CAS:617-45-8 "ChemIDplus" xref: Gmelin:185140 "Gmelin" xref: KEGG:C16433 xref: PMID:22264337 "Europe PMC" xref: Reaxys:774618 "Reaxys" xref: Wikipedia:Aspartic_acid is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:66873 ! C4-dicarboxylic acid relationship: has_part CHEBI:41402 ! carboxymethyl group relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:35391 ! aspartate(1-) [Term] id: CHEBI:22676 name: auxin namespace: chebi_ontology def: "Any of a group of compounds, both naturally occurring and synthetic, that induce cell elongation in plant stems (from Greek alphaupsilonxialphanuomega, \"to grow\")." [] subset: 3_STAR synonym: "auxins" RELATED [ChEBI] xref: Wikipedia:Auxin is_a: CHEBI:37848 ! plant hormone [Term] id: CHEBI:22695 name: base namespace: chebi_ontology def: "A molecular entity having an available pair of electrons capable of forming a covalent bond with a hydron (Bronsted base) or with the vacant orbital of some other molecular entity (Lewis base)." [] subset: 3_STAR synonym: "Base" EXACT [ChEBI] synonym: "base" EXACT [ChEBI] synonym: "base" EXACT IUPAC_NAME [IUPAC] synonym: "Base1" RELATED [KEGG_COMPOUND] synonym: "Base2" RELATED [KEGG_COMPOUND] synonym: "Basen" RELATED [ChEBI] synonym: "bases" RELATED [ChEBI] synonym: "Nucleobase" RELATED [KEGG_COMPOUND] xref: KEGG:C00701 is_a: CHEBI:51086 ! chemical role [Term] id: CHEBI:22702 name: benzamides namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:22645 ! arenecarboxamide [Term] id: CHEBI:22712 name: benzenes namespace: chebi_ontology def: "Any benzenoid aromatic compound consisting of the benzene skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:33836 ! benzenoid aromatic compound [Term] id: CHEBI:22718 name: benzoates namespace: chebi_ontology def: "A monocarboxylic acid anion obtained by deprotonation of the carboxy group of any benzoic acid." [] subset: 3_STAR synonym: "benzoate anion" RELATED [ChEBI] is_a: CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:22723 name: benzoic acids namespace: chebi_ontology def: "Any aromatic carboxylic acid that consists of benzene in which at least a single hydrogen has been substituted by a carboxy group." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:33859 ! aromatic carboxylic acid [Term] id: CHEBI:22727 name: benzopyran namespace: chebi_ontology subset: 3_STAR synonym: "benzopyrans" RELATED [ChEBI] xref: Wikipedia:Benzopyran is_a: CHEBI:38104 ! oxacycle is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:22728 name: benzopyrrole namespace: chebi_ontology subset: 3_STAR synonym: "benzopyrroles" RELATED [ChEBI] is_a: CHEBI:27171 ! organic heterobicyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound is_a: CHEBI:38180 ! polycyclic heteroarene [Term] id: CHEBI:22744 name: benzyl group namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "91.055" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "91.13048" RELATED MASS [ChEBI] synonym: "benzyl" EXACT IUPAC_NAME [IUPAC] synonym: "Bn" RELATED [ChEBI] synonym: "C6H5-CH2-" RELATED [IUPAC] synonym: "C7H7" RELATED FORMULA [ChEBI] synonym: "phenylalanine side-chain" RELATED [ChEBI] synonym: "phenylmethyl" RELATED [IUPAC] is_a: CHEBI:33452 ! benzylic group is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group relationship: is_substituent_group_from CHEBI:17578 ! toluene [Term] id: CHEBI:22823 name: beta-alanine derivative namespace: chebi_ontology subset: 1_STAR synonym: "beta-alanine derivatives" RELATED [ChEBI] is_a: CHEBI:83812 ! non-proteinogenic amino acid derivative relationship: has_functional_parent CHEBI:16958 ! beta-alanine [Term] id: CHEBI:22860 name: amino-acid betaine namespace: chebi_ontology def: "Any amino acid-derived zwitterion - such as glycine betaine (N,N,N-trimethylammonioacetate) - in which the ammonium nitrogen carries three methyl substituents." [] subset: 3_STAR synonym: "amino acid betaines" RELATED [ChEBI] synonym: "amino-acid betaines" RELATED [ChEBI] synonym: "betaines" RELATED [ChEBI] is_a: CHEBI:35284 ! ammonium betaine [Term] id: CHEBI:22868 name: bile salt namespace: chebi_ontology def: "A sodium salt of the conjugate of any bile acid with either glycine or taurine." [] subset: 3_STAR synonym: "Bile acid" RELATED [KEGG_COMPOUND] synonym: "bile salts" RELATED [ChEBI] xref: KEGG:C01558 is_a: CHEBI:36078 ! cholanoid is_a: CHEBI:38700 ! organic sodium salt [Term] id: CHEBI:22918 name: branched-chain amino acid namespace: chebi_ontology def: "Any amino acid in which the parent hydrocarbon chain has one or more alkyl substituents" [] subset: 3_STAR synonym: "branched chain amino acids" RELATED [ChEBI] is_a: CHEBI:33709 ! amino acid relationship: is_conjugate_acid_of CHEBI:63471 ! branched-chain amino-acid anion [Term] id: CHEBI:22925 name: bromide salt namespace: chebi_ontology subset: 3_STAR synonym: "bromide salts" RELATED [ChEBI] synonym: "bromides" RELATED [ChEBI] is_a: CHEBI:22928 ! bromine molecular entity is_a: CHEBI:33958 ! halide salt relationship: has_part CHEBI:15858 ! bromide [Term] id: CHEBI:22927 name: bromine atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "35Br" RELATED [IUPAC] synonym: "78.918" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "79.90400" RELATED MASS [ChEBI] synonym: "[Br]" RELATED SMILES [ChEBI] synonym: "Br" RELATED FORMULA [ChEBI] synonym: "Br" RELATED [ChEBI] synonym: "Brom" RELATED [ChEBI] synonym: "brome" RELATED [ChEBI] synonym: "bromine" EXACT IUPAC_NAME [IUPAC] synonym: "bromine" RELATED [ChEBI] synonym: "bromo" RELATED [ChEBI] synonym: "bromum" RELATED [ChEBI] synonym: "InChI=1S/Br" RELATED InChI [ChEBI] synonym: "WKBOTKDWSSQWDR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: WebElements:Br is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:22928 name: bromine molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "bromine compounds" RELATED [ChEBI] synonym: "bromine molecular entities" RELATED [ChEBI] synonym: "bromine molecular entity" EXACT [ChEBI] is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:22927 ! bromine atom [Term] id: CHEBI:22950 name: butan-4-olide namespace: chebi_ontology def: "Any gamma-lactone having the lactone moiety derived from 4-hydroxybutanoic acid." [] subset: 3_STAR synonym: "butan-4-olides" RELATED [ChEBI] synonym: "butanolide" RELATED [ChEBI] is_a: CHEBI:37581 ! gamma-lactone is_a: CHEBI:47016 ! tetrahydrofuranone [Term] id: CHEBI:22958 name: butenedioic acid namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "116.011" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "116.07216" RELATED MASS [ChEBI] synonym: "2-butenedioic acid" RELATED [ChEBI] synonym: "[H]C(=C([H])C(O)=O)C(O)=O" RELATED SMILES [ChEBI] synonym: "but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "C4H4O4" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)" RELATED InChI [ChEBI] synonym: "VZCYOOQTPOCHFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:8132074 "Beilstein" is_a: CHEBI:66873 ! C4-dicarboxylic acid relationship: is_conjugate_acid_of CHEBI:37155 ! hydrogen butenedioate [Term] id: CHEBI:22977 name: cadmium atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "112.41100" RELATED MASS [ChEBI] synonym: "113.903" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "48Cd" RELATED [IUPAC] synonym: "[Cd]" RELATED SMILES [ChEBI] synonym: "BDOSMKKIYDKNTQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "cadmio" RELATED [ChEBI] synonym: "cadmium" EXACT IUPAC_NAME [IUPAC] synonym: "cadmium" RELATED [ChEBI] synonym: "Cd" RELATED [IUPAC] synonym: "Cd" RELATED FORMULA [ChEBI] synonym: "InChI=1S/Cd" RELATED InChI [ChEBI] synonym: "Kadmium" RELATED [NIST_Chemistry_WebBook] xref: CAS:7440-43-9 "ChemIDplus" xref: KEGG:C01413 "ChEBI" xref: WebElements:Cd is_a: CHEBI:33340 ! zinc group element atom [Term] id: CHEBI:22978 name: cadmium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "cadmium compounds" RELATED [ChEBI] synonym: "cadmium molecular entities" RELATED [ChEBI] is_a: CHEBI:33673 ! zinc group molecular entity relationship: has_part CHEBI:22977 ! cadmium atom [Term] id: CHEBI:22984 name: calcium atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "20Ca" RELATED [IUPAC] synonym: "39.963" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "40.07800" RELATED MASS [ChEBI] synonym: "[Ca]" RELATED SMILES [ChEBI] synonym: "Ca" RELATED [IUPAC] synonym: "Ca" RELATED FORMULA [ChEBI] synonym: "calcio" RELATED [ChEBI] synonym: "Calcium" RELATED [KEGG_COMPOUND] synonym: "calcium" EXACT IUPAC_NAME [IUPAC] synonym: "calcium" RELATED [ChEBI] synonym: "InChI=1S/Ca" RELATED InChI [ChEBI] synonym: "Kalzium" RELATED [ChEBI] synonym: "OYPRJOBELJOOCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:7440-70-2 "ChemIDplus" xref: DrugBank:DB01373 xref: KEGG:C00076 "ChEBI" xref: WebElements:Ca is_a: CHEBI:22313 ! alkaline earth metal atom relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:22985 name: calcium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "calcium compounds" RELATED [ChEBI] synonym: "calcium molecular entities" RELATED [ChEBI] synonym: "calcium molecular entity" EXACT [ChEBI] is_a: CHEBI:33299 ! alkaline earth molecular entity relationship: has_part CHEBI:22984 ! calcium atom [Term] id: CHEBI:23003 name: carbamate ester namespace: chebi_ontology def: "Any ester of carbamic acid or its N-substituted derivatives." [] subset: 3_STAR synonym: "carbamate esters" RELATED [ChEBI] synonym: "carbamates" RELATED [ChEBI] xref: Wikipedia:Carbamate is_a: CHEBI:33308 ! carboxylic ester relationship: has_functional_parent CHEBI:28616 ! carbamic acid [Term] id: CHEBI:23004 name: carbamoyl group namespace: chebi_ontology def: "The univalent carboacyl group formed by loss of -OH from the carboxy group of carbamic acid." [] subset: 3_STAR synonym: "-C(O)NH2" RELATED [ChEBI] synonym: "-CONH2" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "44.014" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "44.03272" RELATED MASS [ChEBI] synonym: "aminocarbonyl" RELATED [IUPAC] synonym: "carbamoyl" EXACT IUPAC_NAME [IUPAC] synonym: "carbamyl" RELATED [ChEBI] synonym: "carbamyl group" RELATED [ChEBI] synonym: "carboxamide" RELATED [IUPAC] synonym: "CH2NO" RELATED FORMULA [ChEBI] xref: PMID:24168430 "Europe PMC" is_a: CHEBI:27207 ! univalent carboacyl group relationship: is_substituent_group_from CHEBI:28616 ! carbamic acid [Term] id: CHEBI:23007 name: carbohydrate-containing antibiotic namespace: chebi_ontology def: "Any carbohydrate derivative that exhibits antibiotic activity." [] subset: 3_STAR is_a: CHEBI:63299 ! carbohydrate derivative relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:23014 name: carbon oxide namespace: chebi_ontology subset: 3_STAR synonym: "carbon oxides" RELATED [ChEBI] synonym: "oxides of carbon" RELATED [ChEBI] is_a: CHEBI:25701 ! organic oxide is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:23018 name: EC 4.2.1.1 (carbonic anhydrase) inhibitor namespace: chebi_ontology def: "An EC 4.2.1.* (hydro-lyases) inhibitor that interferes with the action of carbonic anhydrase (EC 4.2.1.1). Such compounds reduce the secretion of H(+) ions by the proximal kidney tubule." [] subset: 3_STAR synonym: "anhydrase inhibitor" RELATED [ChEBI] synonym: "anhydrase inhibitors" RELATED [ChEBI] synonym: "carbonate anhydrase inhibitor" RELATED [ChEBI] synonym: "carbonate anhydrase inhibitors" RELATED [ChEBI] synonym: "carbonate dehydratase inhibitor" RELATED [ChEBI] synonym: "carbonate dehydratase inhibitors" RELATED [ChEBI] synonym: "carbonate hydro-lyase (carbon-dioxide-forming) inhibitor" RELATED [ChEBI] synonym: "carbonate hydro-lyase (carbon-dioxide-forming) inhibitors" RELATED [ChEBI] synonym: "carbonate hydro-lyase inhibitor" RELATED [ChEBI] synonym: "carbonate hydro-lyase inhibitors" RELATED [ChEBI] synonym: "carbonic acid anhydrase inhibitor" RELATED [ChEBI] synonym: "carbonic acid anhydrase inhibitors" RELATED [ChEBI] synonym: "carbonic anhydrase (EC 4.2.1.1) inhibitor" RELATED [ChEBI] synonym: "carbonic anhydrase (EC 4.2.1.1) inhibitors" RELATED [ChEBI] synonym: "carbonic anhydrase A inhibitor" RELATED [ChEBI] synonym: "carbonic anhydrase A inhibitors" RELATED [ChEBI] synonym: "carbonic anhydrase inhibitor" RELATED [ChEBI] synonym: "carbonic anhydrase inhibitors" RELATED [ChEBI] synonym: "carboxyanhydrase inhibitor" RELATED [ChEBI] synonym: "carboxyanhydrase inhibitors" RELATED [ChEBI] synonym: "EC 4.2.1.1 (carbonic anhydrase) inhibitors" RELATED [ChEBI] synonym: "EC 4.2.1.1 inhibitor" RELATED [ChEBI] synonym: "EC 4.2.1.1 inhibitors" RELATED [ChEBI] xref: Wikipedia:Carbonic_anhydrase_inhibitor is_a: CHEBI:76907 ! EC 4.2.1.* (hydro-lyases) inhibitor [Term] id: CHEBI:23019 name: carbonyl group namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "27.995" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "28.01010" RELATED MASS [ChEBI] synonym: ">C=O" RELATED [IUPAC] synonym: "carbonyl" EXACT IUPAC_NAME [IUPAC] synonym: "carbonyl group" EXACT [ChEBI] synonym: "carbonyl group" EXACT [UniProt] synonym: "CO" RELATED FORMULA [ChEBI] is_a: CHEBI:51422 ! organodiyl group [Term] id: CHEBI:23066 name: cephalosporin namespace: chebi_ontology alt_id: CHEBI:3538 def: "A class of beta-lactam antibiotics differing from the penicillins in having a 6-membered, rather than a 5-membered, side ring. Although cephalosporins are among the most commonly used antibiotics in the treatment of routine infections, and their use is increasing over time, they can cause a range of hypersensitivity reactions, from mild, delayed-onset cutaneous reactions to life-threatening anaphylaxis in patients with immunoglobulin E (IgE)-mediated allergy." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "182.999" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "183.18500" RELATED MASS [ChEBI] synonym: "[H][C@]12SCC([*])=C(N1C(=O)[C@H]2[*])C(O)=O" RELATED SMILES [ChEBI] synonym: "C7H5NO3SR2" RELATED FORMULA [ChEBI] synonym: "cephalosphorin" RELATED [ChEBI] synonym: "cephalosphorins" RELATED [ChEBI] synonym: "Cephalosporin" EXACT [KEGG_COMPOUND] synonym: "cephalosporins" RELATED [ChEBI] xref: KEGG:C00875 xref: PMID:10069359 "Europe PMC" xref: PMID:11936371 "Europe PMC" xref: PMID:12833570 "Europe PMC" xref: PMID:24269048 "Europe PMC" xref: PMID:3320614 "Europe PMC" xref: PMID:6762896 "Europe PMC" xref: PMID:8426246 "Europe PMC" xref: Wikipedia:Cephalosporin is_a: CHEBI:38311 ! cephem relationship: has_role CHEBI:88188 ! drug allergen [Term] id: CHEBI:23101 name: N,N'-diacetylchitobioses namespace: chebi_ontology def: "Any of the chitobioses acetylated on both amino nitrogens." [] subset: 3_STAR synonym: "C16H28N2O11" RELATED FORMULA [ChEBI] is_a: CHEBI:22480 ! amino disaccharide relationship: has_functional_parent CHEBI:50674 ! chitobioses [Term] id: CHEBI:23114 name: chloride salt namespace: chebi_ontology subset: 3_STAR synonym: "chloride salts" RELATED [ChEBI] synonym: "chlorides" RELATED [ChEBI] is_a: CHEBI:23117 ! chlorine molecular entity is_a: CHEBI:33958 ! halide salt relationship: has_part CHEBI:17996 ! chloride [Term] id: CHEBI:23116 name: chlorine atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "17Cl" RELATED [IUPAC] synonym: "34.969" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "35.45270" RELATED MASS [ChEBI] synonym: "[Cl]" RELATED SMILES [ChEBI] synonym: "Chlor" RELATED [ChEBI] synonym: "chlore" RELATED [ChEBI] synonym: "chlorine" EXACT IUPAC_NAME [IUPAC] synonym: "chlorine" RELATED [ChEBI] synonym: "chlorum" RELATED [ChEBI] synonym: "Cl" RELATED [IUPAC] synonym: "Cl" RELATED FORMULA [ChEBI] synonym: "cloro" RELATED [ChEBI] synonym: "InChI=1S/Cl" RELATED InChI [ChEBI] synonym: "ZAMOUSCENKQFHK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: WebElements:Cl is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:23117 name: chlorine molecular entity namespace: chebi_ontology def: "A halogen molecular entity containing one or more atoms of chlorine." [] subset: 3_STAR is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:23116 ! chlorine atom [Term] id: CHEBI:23123 name: chloroacetate namespace: chebi_ontology def: "A haloacetate(1-) resulting from the deprotonation of the carboxy group of chloroacetic acid." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "92.974" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "93.48900" RELATED MASS [ChEBI] synonym: "[O-]C(=O)CCl" RELATED SMILES [ChEBI] synonym: "C2H2ClO2" RELATED FORMULA [ChEBI] synonym: "chloroacetate" EXACT [UniProt] synonym: "chloroacetate" EXACT IUPAC_NAME [IUPAC] synonym: "chloroacetate anion" RELATED [ChEBI] synonym: "chloroacetate(1-)" RELATED [ChEBI] synonym: "Chloroacetic acid ion(1-)" RELATED [ChEBI] synonym: "FOCAUTSVDIKZOP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1" RELATED InChI [ChEBI] synonym: "mono-chloroacetate" RELATED [ChEBI] synonym: "monochloroacetate anion" RELATED [ChEBI] synonym: "monochloroacetic acid anion" RELATED [ChEBI] xref: CAS:14526-03-5 "ChemIDplus" xref: MetaCyc:CHLOROACETIC-ACID xref: Reaxys:1903575 "Reaxys" xref: UM-BBD_compID:c0007 "UM-BBD" is_a: CHEBI:85638 ! haloacetate(1-) relationship: is_conjugate_base_of CHEBI:27869 ! chloroacetic acid [Term] id: CHEBI:23132 name: chlorobenzenes namespace: chebi_ontology def: "Any organochlorine compound containing a benzene ring which is substituted by one or more chlorines." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes is_a: CHEBI:36683 ! organochlorine compound [Term] id: CHEBI:231935 name: glycerol 1-phosphate(2-) namespace: chebi_ontology def: "An organophosphate oxoanion that is the dianion of glycerol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3." [] subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "169.998" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "170.05780" RELATED MASS [ChEBI] synonym: "2,3-dihydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC] synonym: "AWUCVROLDVIAJX-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] synonym: "C3H7O6P" RELATED FORMULA [ChEBI] synonym: "glycerol 1-phosphate" RELATED [UniProt] synonym: "glycerol 1-phosphate dianion" RELATED [ChEBI] synonym: "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2" RELATED InChI [ChEBI] synonym: "OCC(O)COP([O-])([O-])=O" RELATED SMILES [ChEBI] xref: Beilstein:1873731 "Beilstein" xref: Gmelin:602374 "Gmelin" xref: Reaxys:1873731 "Reaxys" is_a: CHEBI:58945 ! organophosphate oxoanion relationship: is_conjugate_base_of CHEBI:14336 ! glycerol 1-phosphate [Term] id: CHEBI:23217 name: cholines namespace: chebi_ontology def: "A quaternary ammonium ion based on the choline ion and its substituted derivatives thereof." [] subset: 3_STAR is_a: CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:23232 name: chromenes namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:38443 ! 1-benzopyran [Term] id: CHEBI:23240 name: chromophore namespace: chebi_ontology def: "The part (atom or group of atoms) of a molecular entity in which the electronic transition responsible for a given spectral band is approximately localized." [] subset: 3_STAR synonym: "chromophore" EXACT IUPAC_NAME [IUPAC] synonym: "chromophores" RELATED [ChEBI] xref: Wikipedia:Chromophore is_a: CHEBI:52215 ! photochemical role [Term] id: CHEBI:23336 name: cobalt cation namespace: chebi_ontology subset: 3_STAR synonym: "Co" RELATED FORMULA [ChEBI] synonym: "cobalt cation" EXACT [UniProt] synonym: "cobalt cation" EXACT IUPAC_NAME [IUPAC] synonym: "cobalt cations" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation [Term] id: CHEBI:23354 name: coenzyme namespace: chebi_ontology def: "A low-molecular-weight, non-protein organic compound participating in enzymatic reactions as dissociable acceptor or donor of chemical groups or electrons." [] subset: 3_STAR synonym: "coenzyme" EXACT IUPAC_NAME [IUPAC] synonym: "coenzymes" RELATED [ChEBI] is_a: CHEBI:23357 ! cofactor [Term] id: CHEBI:23357 name: cofactor namespace: chebi_ontology def: "An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group)." [] subset: 3_STAR synonym: "cofactor" EXACT [IUPAC] synonym: "cofactors" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Cofactor_(biochemistry) is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:23367 name: molecular entity namespace: chebi_ontology def: "Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity." [] subset: 3_STAR synonym: "entidad molecular" RELATED [IUPAC] synonym: "entidades moleculares" RELATED [IUPAC] synonym: "entite moleculaire" RELATED [IUPAC] synonym: "molecular entities" RELATED [IUPAC] synonym: "molecular entity" EXACT IUPAC_NAME [IUPAC] synonym: "molekulare Entitaet" RELATED [ChEBI] is_a: CHEBI:24431 ! chemical entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl property_value: IAO:0000412 http://purl.obolibrary.org/obo/pr.owl [Term] id: CHEBI:23377 name: copper molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "copper compounds" RELATED [ChEBI] synonym: "copper molecular entities" RELATED [ChEBI] synonym: "copper molecular entity" EXACT [ChEBI] is_a: CHEBI:33745 ! copper group molecular entity relationship: has_part CHEBI:28694 ! copper atom [Term] id: CHEBI:23378 name: copper cation namespace: chebi_ontology subset: 3_STAR synonym: "copper cation" EXACT IUPAC_NAME [IUPAC] synonym: "copper cations" RELATED [ChEBI] synonym: "Cu" RELATED FORMULA [ChEBI] synonym: "Cu cation" RELATED [UniProt] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:37404 ! elemental copper [Term] id: CHEBI:23403 name: coumarins namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:26004 ! phenylpropanoid is_a: CHEBI:38445 ! chromenone [Term] id: CHEBI:23414 name: copper(II) sulfate namespace: chebi_ontology def: "A metal sulfate compound having copper(2+) as the metal ion." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "158.881" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "159.60960" RELATED MASS [ChEBI] synonym: "[Cu++].[O-]S([O-])(=O)=O" RELATED SMILES [ChEBI] synonym: "ARUVKPQLZAKDPS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] synonym: "copper sulfate" RELATED [ChemIDplus] synonym: "copper(2+) sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "Copper(II) sulfate" EXACT [KEGG_COMPOUND] synonym: "copper(II) sulfate" EXACT IUPAC_NAME [IUPAC] synonym: "CuO4S" RELATED FORMULA [ChEBI] synonym: "Cupric sulfate" RELATED [ChemIDplus] synonym: "cupric sulfate anhydrous" RELATED [ChemIDplus] synonym: "CuSO4" RELATED [IUPAC] synonym: "InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2" RELATED InChI [ChEBI] xref: CAS:7758-98-7 "KEGG COMPOUND" xref: colombos:CuSO4 xref: Gmelin:8294 "Gmelin" xref: KEGG:C18713 xref: PMID:10469300 "Europe PMC" xref: PMID:8566016 "Europe PMC" xref: Wikipedia:Copper(II)_sulfate is_a: CHEBI:51336 ! metal sulfate relationship: has_part CHEBI:29036 ! copper(2+) [Term] id: CHEBI:23423 name: pseudohalogen oxoacid namespace: chebi_ontology subset: 1_STAR synonym: "pseudohalogen oxoacid" EXACT [ChEBI] synonym: "pseudohalogen oxoacids" RELATED [ChEBI] is_a: CHEBI:24833 ! oxoacid [Term] id: CHEBI:23424 name: cyanides namespace: chebi_ontology def: "Salts and C-organyl derivatives of hydrogen cyanide, HC#N." [] subset: 3_STAR synonym: "cyanides" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:35352 ! organonitrogen compound relationship: has_parent_hydride CHEBI:18407 ! hydrogen cyanide [Term] id: CHEBI:23443 name: cyclic amide namespace: chebi_ontology alt_id: CHEBI:3990 subset: 3_STAR synonym: "cyclic amide" EXACT [ChEBI] synonym: "cyclic amides" RELATED [ChEBI] is_a: CHEBI:32988 ! amide [Term] id: CHEBI:23447 name: cyclic nucleotide namespace: chebi_ontology subset: 3_STAR synonym: "cyclic nucleotides" RELATED [ChEBI] is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:23449 name: cyclic peptide namespace: chebi_ontology subset: 3_STAR synonym: "cyclic peptides" RELATED [ChEBI] synonym: "Cyclopeptid" RELATED [ChEBI] synonym: "peptide cyclique" RELATED [IUPAC] synonym: "peptido ciclico" RELATED [IUPAC] synonym: "Zyklopeptid" RELATED [ChEBI] is_a: CHEBI:16670 ! peptide [Term] id: CHEBI:23451 name: cyclitol namespace: chebi_ontology def: "A polyol consisting of a cycloalkane containing at least three hydroxy groups, each attached to a different ring carbon atom." [] subset: 3_STAR synonym: "cyclitols" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:26191 ! polyol [Term] id: CHEBI:23509 name: cysteine derivative namespace: chebi_ontology def: "An amino acid derivative resulting from reaction of cysteine at the amino group, carboxy group, or thiol group, or from the replacement of any hydrogen of cysteine by a heteroatom. The definition normally excludes peptides containing cysteine residues." [] subset: 3_STAR synonym: "cysteine derivative" EXACT [ChEBI] is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:15356 ! cysteine [Term] id: CHEBI:23521 name: cytidine 5'-phosphate namespace: chebi_ontology subset: 3_STAR synonym: "cytidine 5'-phosphates" RELATED [ChEBI] is_a: CHEBI:23523 ! cytidine phosphate [Term] id: CHEBI:23523 name: cytidine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "cytidine phosphates" RELATED [ChEBI] is_a: CHEBI:23524 ! cytidines is_a: CHEBI:25608 ! nucleoside phosphate [Term] id: CHEBI:23524 name: cytidines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:39446 ! pyrimidine ribonucleosides relationship: has_functional_parent CHEBI:16040 ! cytosine [Term] id: CHEBI:23612 name: deoxyadenosine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "deoxyadenosine phosphates" RELATED [ChEBI] is_a: CHEBI:61297 ! adenyl deoxyribonucleotide [Term] id: CHEBI:23614 name: deoxycholate namespace: chebi_ontology subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "391.285" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "391.56406" RELATED MASS [ChEBI] synonym: "3alpha,12alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC] synonym: "3alpha,12alpha-dihydroxy-5beta-cholanate" RELATED [ChEBI] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC([O-])=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI] synonym: "C24H39O4" RELATED FORMULA [ChEBI] synonym: "deoxycholate" EXACT [UniProt] synonym: "Desoxycholat" RELATED [ChEBI] synonym: "InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI] synonym: "KXGVEGMKQFWNSR-LLQZFEROSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:3629953 "Beilstein" xref: Gmelin:1774558 "Gmelin" is_a: CHEBI:131878 ! cholanic acid anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:28834 ! deoxycholic acid [Term] id: CHEBI:23622 name: deoxygalactose namespace: chebi_ontology subset: 3_STAR synonym: "deoxygalactose" EXACT [ChEBI] synonym: "deoxygalactoses" RELATED [ChEBI] is_a: CHEBI:23628 ! deoxyhexose [Term] id: CHEBI:23628 name: deoxyhexose namespace: chebi_ontology def: "Any C6 deoxy sugar having at least one hydroxy group replaced by hydrogen." [] subset: 3_STAR synonym: "deoxyhexose" EXACT [ChEBI] synonym: "deoxyhexoses" RELATED [ChEBI] is_a: CHEBI:23639 ! deoxy sugar is_a: CHEBI:33917 ! aldohexose [Term] id: CHEBI:23634 name: deoxyaldopentose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "deoxyaldopentose phosphates" RELATED [ChEBI] synonym: "deoxypentose phosphate" RELATED [ChEBI] is_a: CHEBI:25900 ! aldopentose phosphate [Term] id: CHEBI:23636 name: deoxyribonucleoside namespace: chebi_ontology subset: 3_STAR synonym: "deoxyribonucleosides" RELATED [ChEBI] is_a: CHEBI:33838 ! nucleoside [Term] id: CHEBI:23639 name: deoxy sugar namespace: chebi_ontology def: "Any sugar having a hydroxy group replaced with a hydrogen atom." [] subset: 3_STAR synonym: "deoxy sugars" RELATED [ChEBI] synonym: "deoxysugar" RELATED [ChEBI] synonym: "deoxysugars" RELATED [ChEBI] is_a: CHEBI:16646 ! carbohydrate [Term] id: CHEBI:23652 name: dextrins namespace: chebi_ontology def: "Glucans produced by the hydrolysis of starch or glycogen. They are mixtures of polymers of D-glucose units linked by alpha(1->4) or alpha(1->6) glycosidic bonds." [] subset: 3_STAR is_a: CHEBI:37163 ! glucan [Term] id: CHEBI:23666 name: diamine namespace: chebi_ontology def: "Any polyamine that contains two amino groups." [] subset: 3_STAR synonym: "diamines" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:88061 ! polyamine [Term] id: CHEBI:23671 name: 2,6-diaminopimelate(2-) namespace: chebi_ontology def: "A dicarboxylic acid dianion that is the conjugate base of 2,6-diaminopimelic acid." [] subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "188.080" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "188.18126" RELATED MASS [ChEBI] synonym: "2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "C7H12N2O4" RELATED FORMULA [ChEBI] synonym: "diaminoheptanedioate" RELATED [ChEBI] synonym: "diaminopimelate" RELATED [ChEBI] synonym: "GMKMEZVLHJARHF-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/p-2" RELATED InChI [ChEBI] synonym: "NC(CCCC(N)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI] is_a: CHEBI:28965 ! dicarboxylic acid dianion relationship: has_functional_parent CHEBI:36165 ! pimelate(2-) relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_base_of CHEBI:23673 ! 2,6-diaminopimelic acid [Term] id: CHEBI:23673 name: 2,6-diaminopimelic acid namespace: chebi_ontology def: "The amino dicarboxylic acid that is heptanedioic acid with amino aubstituents at C-2 and C-6." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "190.095" RELATED MONOISOTOPIC_MASS [ChemIDplus] synonym: "190.19714" RELATED MASS [ChEBI] synonym: "2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "alpha,epsilon-diaminopimelic acid" RELATED [ChEBI] synonym: "C7H14N2O4" RELATED FORMULA [ChemIDplus] synonym: "Diaminopimelic acid" RELATED [ChemIDplus] synonym: "Dpm" RELATED [ChEBI] synonym: "GMKMEZVLHJARHF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)" RELATED InChI [ChEBI] synonym: "NC(CCCC(N)C(O)=O)C(O)=O" RELATED SMILES [ChEBI] xref: Beilstein:1787719 "Beilstein" xref: CAS:583-93-7 "ChemIDplus" xref: DrugBank:DB03590 xref: PMID:10930630 "Europe PMC" xref: PMID:13984704 "Europe PMC" xref: PMID:23913026 "Europe PMC" xref: Reaxys:1787719 "Reaxys" is_a: CHEBI:36164 ! amino dicarboxylic acid relationship: has_functional_parent CHEBI:30531 ! pimelic acid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:23671 ! 2,6-diaminopimelate(2-) [Term] id: CHEBI:23677 name: diazole namespace: chebi_ontology def: "An azole that is either one of a pair of heterocyclic organic compounds comprising three carbon atoms and two nitrogen atoms arranged in a ring." [] subset: 3_STAR synonym: "diazoles" RELATED [ChEBI] is_a: CHEBI:68452 ! azole [Term] id: CHEBI:23690 name: dicarboxylic acid amide namespace: chebi_ontology subset: 3_STAR synonym: "dicarboxylic acid amides" RELATED [ChEBI] is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:23765 name: quinolone namespace: chebi_ontology subset: 3_STAR synonym: "quinolones" RELATED [ChEBI] is_a: CHEBI:26513 ! quinolines [Term] id: CHEBI:23775 name: dihydroxy-5beta-cholanic acid namespace: chebi_ontology def: "A hydroxy-5beta-cholanic acid carrying two hydroxy groups at unspecified positions." [] subset: 3_STAR synonym: "C24H40O4" RELATED FORMULA [ChEBI] synonym: "dihydroxy-5beta-cholanic acids" RELATED [ChEBI] is_a: CHEBI:24663 ! hydroxy-5beta-cholanic acid is_a: CHEBI:85184 ! dihydroxycholanic acid [Term] id: CHEBI:23778 name: dihydroxybenzoic acid namespace: chebi_ontology def: "Any member of the class of hydroxybenzoic acids carrying two phenolic hydroxy groups on the benzene ring and its derivatives." [] subset: 3_STAR synonym: "dihydroxybenzoic acids" RELATED [ChEBI] is_a: CHEBI:24676 ! hydroxybenzoic acid relationship: is_conjugate_acid_of CHEBI:36084 ! dihydroxybenzoate [Term] id: CHEBI:237958 name: (\{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate namespace: chebi_ontology subset: 2_STAR is_a: CHEBI:37045 ! purine ribonucleoside 5'-triphosphate is_a: CHEBI:37096 ! adenosine 5'-phosphate relationship: has_role CHEBI:50733 ! nutraceutical relationship: is_conjugate_acid_of CHEBI:57299 ! ATP(3-) [Term] id: CHEBI:23824 name: diol namespace: chebi_ontology def: "A compound that contains two hydroxy groups, generally assumed to be, but not necessarily, alcoholic. Aliphatic diols are also called glycols." [] subset: 3_STAR synonym: "diols" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Diol is_a: CHEBI:26191 ! polyol [Term] id: CHEBI:23843 name: disaccharide phosphate namespace: chebi_ontology subset: 3_STAR synonym: "disaccharide phosphates" RELATED [ChEBI] is_a: CHEBI:26816 ! carbohydrate phosphate is_a: CHEBI:63353 ! disaccharide derivative [Term] id: CHEBI:23888 name: drug namespace: chebi_ontology def: "Any substance which when absorbed into a living organism may modify one or more of its functions. The term is generally accepted for a substance taken for a therapeutic purpose, but is also commonly used for abused substances." [] subset: 3_STAR synonym: "drugs" RELATED [ChEBI] synonym: "medicine" RELATED [ChEBI] is_a: CHEBI:52217 ! pharmaceutical [Term] id: CHEBI:23905 name: monoatomic anion namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic anions" RELATED [ChEBI] is_a: CHEBI:22563 ! anion is_a: CHEBI:24867 ! monoatomic ion [Term] id: CHEBI:23906 name: monoatomic cation namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic cations" RELATED [ChEBI] is_a: CHEBI:24867 ! monoatomic ion is_a: CHEBI:36916 ! cation [Term] id: CHEBI:23924 name: enzyme inhibitor namespace: chebi_ontology def: "A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction." [] subset: 3_STAR synonym: "enzyme inhibitor" EXACT IUPAC_NAME [IUPAC] synonym: "enzyme inhibitors" RELATED [ChEBI] synonym: "inhibidor enzimatico" RELATED [ChEBI] synonym: "inhibidores enzimaticos" RELATED [ChEBI] synonym: "inhibiteur enzymatique" RELATED [ChEBI] synonym: "inhibiteurs enzymatiques" RELATED [ChEBI] is_a: CHEBI:35222 ! inhibitor is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:23953 name: erythromycins namespace: chebi_ontology subset: 1_STAR synonym: "erythromycins" EXACT [ChEBI] is_a: CHEBI:25105 ! macrolide antibiotic relationship: has_functional_parent CHEBI:23955 ! erythronolide [Term] id: CHEBI:23955 name: erythronolide namespace: chebi_ontology subset: 1_STAR synonym: "erythronolides" RELATED [ChEBI] is_a: CHEBI:25106 ! macrolide relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:23965 name: estradiol namespace: chebi_ontology alt_id: CHEBI:42364 def: "A 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "272.178" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "272.38196" RELATED MASS [ChEBI] synonym: "[H][C@]12CC[C@]3(C)C(O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21" RELATED SMILES [ChEBI] synonym: "C18H24O2" RELATED FORMULA [ChEBI] synonym: "estra-1,3,5(10)-triene-3,17-diol" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1" RELATED InChI [ChEBI] synonym: "oestradiol" RELATED [ChEBI] synonym: "VOXZDWNPVJITMN-WKUFJEKOSA-N" RELATED InChIKey [ChEBI] xref: colombos:ESTRADIOL xref: PMID:10696569 "Europe PMC" xref: PMID:24084694 "Europe PMC" xref: Wikipedia:Estradiol is_a: CHEBI:36834 ! 3-hydroxy steroid is_a: CHEBI:36838 ! 17-hydroxy steroid relationship: has_parent_hydride CHEBI:23966 ! estrane relationship: has_role CHEBI:50114 ! estrogen relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:23966 name: estrane namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "246.235" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "246.43080" RELATED MASS [ChEBI] synonym: "[H][C@]12CCCCC1CC[C@]1([H])[C@]2([H])CC[C@]2(C)CCC[C@@]12[H]" RELATED SMILES [ChEBI] synonym: "C18H30" RELATED FORMULA [ChEBI] synonym: "estrane" EXACT IUPAC_NAME [IUPAC] synonym: "GRXPVLPQNMUNNX-MHJRRCNVSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3/t13?,14-,15+,16+,17-,18-/m0/s1" RELATED InChI [ChEBI] synonym: "Oestran" RELATED [ChEBI] synonym: "oestrane" RELATED [JCBN] xref: Beilstein:3125721 "Beilstein" xref: LIPID_MAPS_instance:LMST02010000 "LIPID MAPS" is_a: CHEBI:35508 ! steroid fundamental parent [Term] id: CHEBI:23982 name: ethanols namespace: chebi_ontology def: "Any primary alcohol based on an ethanol skeleton." [] subset: 3_STAR is_a: CHEBI:15734 ! primary alcohol [Term] id: CHEBI:24028 name: iron(3+) chelator namespace: chebi_ontology subset: 1_STAR synonym: "ferric chelator" RELATED [ChEBI] synonym: "ferric chelators" RELATED [ChEBI] synonym: "iron(III) chelator" RELATED [ChEBI] is_a: CHEBI:38157 ! iron chelator [Term] id: CHEBI:24043 name: flavones namespace: chebi_ontology def: "A member of the class of flavonoid with a 2-aryl-1-benzopyran-4-one (2-arylchromen-4-one) skeleton and its substituted derivatives." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2-aryl-1-benzopyran-4-one" RELATED [ChEBI] synonym: "2-aryl-1-benzopyran-4-ones" RELATED [ChEBI] synonym: "2-arylchromen-4-one" RELATED [ChEBI] synonym: "2-arylchromen-4-ones" RELATED [ChEBI] synonym: "[*]c1c([*])c([*])c(c([*])c1[*])-c1oc2c([*])c([*])c([*])c([*])c2c(=O)c1[*]" RELATED SMILES [ChEBI] synonym: "a flavone" RELATED [UniProt] xref: MetaCyc:Flavones xref: Wikipedia:Flavone is_a: CHEBI:47916 ! flavonoid [Term] id: CHEBI:24061 name: fluorine atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "18.998" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "18.99840" RELATED MASS [ChEBI] synonym: "9F" RELATED [IUPAC] synonym: "[F]" RELATED SMILES [ChEBI] synonym: "F" RELATED [IUPAC] synonym: "F" RELATED FORMULA [ChEBI] synonym: "Fluor" RELATED [ChemIDplus] synonym: "fluor" RELATED [ChEBI] synonym: "fluorine" EXACT IUPAC_NAME [IUPAC] synonym: "fluorine" RELATED [ChEBI] synonym: "fluorum" RELATED [ChEBI] synonym: "InChI=1S/F" RELATED InChI [ChEBI] synonym: "YCKRFDGAMUMZLT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:7782-41-4 "ChemIDplus" xref: WebElements:F is_a: CHEBI:24473 ! halogen relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:24062 name: fluorine molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "fluorine compounds" RELATED [ChEBI] synonym: "fluorine molecular entities" RELATED [ChEBI] synonym: "fluorine molecular entity" EXACT [ChEBI] is_a: CHEBI:24471 ! halogen molecular entity relationship: has_part CHEBI:24061 ! fluorine atom [Term] id: CHEBI:24112 name: fructuronate namespace: chebi_ontology subset: 3_STAR synonym: "C6H9O7" RELATED FORMULA [ChEBI] synonym: "fructuronate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33901 ! fructuronates relationship: is_conjugate_base_of CHEBI:24113 ! fructuronic acid [Term] id: CHEBI:24113 name: fructuronic acid namespace: chebi_ontology subset: 3_STAR synonym: "C6H10O7" RELATED FORMULA [ChEBI] synonym: "fructuronic acid" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33883 ! fructuronic acids relationship: is_conjugate_acid_of CHEBI:24112 ! fructuronate [Term] id: CHEBI:24127 name: fungicide namespace: chebi_ontology def: "A substance used to destroy fungal pests." [] subset: 3_STAR synonym: "fungicides" RELATED [ChEBI] is_a: CHEBI:25944 ! pesticide is_a: CHEBI:35718 ! antifungal agent [Term] id: CHEBI:24129 name: furans namespace: chebi_ontology def: "Compounds containing at least one furan ring." [] subset: 3_STAR synonym: "oxacyclopenta-2,4-dienes" RELATED [ChEBI] is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:24154 name: galactosamine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "galactosamine phosphate" EXACT [ChEBI] synonym: "galactosamine phosphates" RELATED [ChEBI] is_a: CHEBI:24584 ! hexosamine phosphate [Term] id: CHEBI:24156 name: galactosamine namespace: chebi_ontology subset: 3_STAR synonym: "galactosamines" RELATED [ChEBI] is_a: CHEBI:24586 ! hexosamine [Term] id: CHEBI:24175 name: galacturonate namespace: chebi_ontology subset: 3_STAR synonym: "C6H9O7" RELATED FORMULA [ChEBI] is_a: CHEBI:33812 ! galacturonates relationship: is_conjugate_base_of CHEBI:33830 ! galacturonic acid [Term] id: CHEBI:24261 name: glucocorticoid namespace: chebi_ontology def: "Glucocorticoids are a class of steroid hormones that regulate a variety of physiological processes, in particular control of the concentration of glucose in blood." [] subset: 3_STAR synonym: "glucocorticoids" RELATED [ChEBI] is_a: CHEBI:36699 ! corticosteroid hormone [Term] id: CHEBI:24265 name: gluconate namespace: chebi_ontology subset: 3_STAR synonym: "C6H11O7" RELATED FORMULA [ChEBI] synonym: "gluconate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33804 ! gluconates relationship: is_conjugate_base_of CHEBI:24266 ! gluconic acid [Term] id: CHEBI:24266 name: gluconic acid namespace: chebi_ontology subset: 3_STAR synonym: "C6H11O7" RELATED FORMULA [ChEBI] xref: DrugBank:DB04304 is_a: CHEBI:33752 ! hexonic acid relationship: is_conjugate_acid_of CHEBI:24265 ! gluconate [Term] id: CHEBI:24268 name: glucooligosaccharide namespace: chebi_ontology def: "An oligosaccharide comprised of glucose residues." [] subset: 3_STAR synonym: "glucooligosaccharides" RELATED [ChEBI] is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:24269 name: glucosamine phosphate namespace: chebi_ontology def: "A hexosamine phosphate having glucosamine as the amino sugar component." [] subset: 3_STAR synonym: "glucosamine phosphate" EXACT [ChEBI] synonym: "glucosamine phosphates" RELATED [ChEBI] is_a: CHEBI:24584 ! hexosamine phosphate relationship: has_functional_parent CHEBI:5417 ! glucosamine [Term] id: CHEBI:2427 name: Acid amide namespace: chebi_ontology subset: 2_STAR synonym: "0" RELATED CHARGE [KEGG_COMPOUND] synonym: "43.006" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "43.025" RELATED MASS [KEGG_COMPOUND] synonym: "[*]NC([*])=O" RELATED SMILES [ChEBI] synonym: "Acid amide" EXACT [KEGG_COMPOUND] synonym: "CHNOR2" RELATED FORMULA [KEGG_COMPOUND] xref: colombos:MEDIUM.ACIDS_AMIDES\:+1 xref: KEGG:C01658 is_a: CHEBI:50860 ! organic molecular entity [Term] id: CHEBI:24271 name: glucosamines namespace: chebi_ontology def: "Any hexosamine that is glucose in which at least one of the hydroxy groups has been replaced by an amino group." [] subset: 3_STAR is_a: CHEBI:24586 ! hexosamine [Term] id: CHEBI:24297 name: glucuronate namespace: chebi_ontology subset: 3_STAR synonym: "C6H9O7" RELATED FORMULA [ChEBI] synonym: "gluconuronate" RELATED [ChEBI] synonym: "glucuronate" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33903 ! glucuronates relationship: is_conjugate_base_of CHEBI:24298 ! glucuronic acid [Term] id: CHEBI:24298 name: glucuronic acid namespace: chebi_ontology subset: 3_STAR synonym: "C6H10O7" RELATED FORMULA [ChEBI] synonym: "glucuronic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Glucuronsaeure" RELATED [ChEBI] synonym: "Glukuronsaeure" RELATED [ChEBI] xref: PMID:24617284 "Europe PMC" xref: PMID:24879518 "Europe PMC" is_a: CHEBI:33886 ! glucuronic acids relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:24297 ! glucuronate [Term] id: CHEBI:24318 name: glutamine family amino acid namespace: chebi_ontology def: "An L-alpha-amino acid which is L-glutamic acid or any of the essential amino acids biosynthesised from it (glutamine, proline and arginine). A closed class." [] subset: 3_STAR synonym: "glutamine family amino acids" RELATED [ChEBI] xref: PMID:20716061 "Europe PMC" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:83813 ! proteinogenic amino acid [Term] id: CHEBI:24337 name: glutathione derivative namespace: chebi_ontology def: "Any organonitrogen compound derived from the Glu-Cys-Gly tripeptide glutathione." [] subset: 3_STAR synonym: "glutathione derivatives" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:36963 ! organooxygen compound relationship: has_functional_parent CHEBI:16856 ! glutathione [Term] id: CHEBI:24347 name: glycerates namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33763 ! trionate [Term] id: CHEBI:24373 name: glycine derivative namespace: chebi_ontology def: "A proteinogenic amino acid derivative resulting from reaction of glycine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom." [] subset: 3_STAR is_a: CHEBI:83811 ! proteinogenic amino acid derivative relationship: has_functional_parent CHEBI:15428 ! glycine [Term] id: CHEBI:24400 name: glycoside namespace: chebi_ontology def: "A glycosyl compound resulting from the attachment of a glycosyl group to a non-acyl group RO-, RS-, RSe-, etc. The bond between the glycosyl group and the non-acyl group is called a glycosidic bond. By extension, the terms N-glycosides and C-glycosides are used as class names for glycosylamines and for compounds having a glycosyl group attached to a hydrocarbyl group respectively. These terms are misnomers and should not be used. The preferred terms are glycosylamines and C-glycosyl compounds, respectively." [] subset: 3_STAR synonym: "glycosides" EXACT IUPAC_NAME [IUPAC] synonym: "glycosides" RELATED [ChEBI] synonym: "O-glycoside" RELATED [ChEBI] synonym: "O-glycosides" RELATED [ChEBI] is_a: CHEBI:63161 ! glycosyl compound [Term] id: CHEBI:24405 name: glycosylglucose namespace: chebi_ontology subset: 3_STAR synonym: "glycosylglucoses" RELATED [ChEBI] is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:24407 name: glycosyl glycoside namespace: chebi_ontology def: "Any disaccharide in which the two monosaccharide components are connected by a glycosidic linkage between their anomeric centres." [] subset: 3_STAR synonym: "glycosyl glycoside" EXACT [ChEBI] synonym: "glycosyl glycosides" RELATED [ChEBI] is_a: CHEBI:36233 ! disaccharide [Term] id: CHEBI:24431 name: chemical entity namespace: chebi_ontology def: "A chemical entity is a physical entity of interest in chemistry including molecular entities, parts thereof, and chemical substances." [] subset: 3_STAR synonym: "chemical entity" EXACT [UniProt] is_a: BFO:0000030 ! object property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24432 name: biological role namespace: chebi_ontology def: "A role played by the molecular entity or part thereof within a biological context." [] subset: 3_STAR synonym: "biological function" RELATED [ChEBI] is_a: CHEBI:50906 ! role [Term] id: CHEBI:24433 name: group namespace: chebi_ontology def: "A defined linked collection of atoms or a single atom within a molecular entity." [] subset: 3_STAR synonym: "group" EXACT IUPAC_NAME [IUPAC] synonym: "groupe" RELATED [IUPAC] synonym: "grupo" RELATED [IUPAC] synonym: "grupos" RELATED [IUPAC] synonym: "Gruppe" RELATED [ChEBI] synonym: "Rest" RELATED [ChEBI] is_a: CHEBI:24431 ! chemical entity relationship: has_part CHEBI:33250 ! atom [Term] id: CHEBI:24436 name: guanidines namespace: chebi_ontology def: "Any organonitrogen compound containing a carbamimidamido (guanidino) group. Guanidines have the general structure (R(1)R(2)N)(R(3)R(4)N)C=N-R(5) and are related structurally to amidines and ureas." [] subset: 3_STAR is_a: CHEBI:35352 ! organonitrogen compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24455 name: guanosine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "guanosine phosphates" RELATED [ChEBI] is_a: CHEBI:24458 ! guanosines is_a: CHEBI:61295 ! guanyl ribonucleotide [Term] id: CHEBI:24458 name: guanosines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:26399 ! purine ribonucleoside relationship: has_functional_parent CHEBI:16235 ! guanine [Term] id: CHEBI:24471 name: halogen molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "halogen compounds" RELATED [ChEBI] synonym: "halogen molecular entities" RELATED [ChEBI] synonym: "halogen molecular entity" EXACT [ChEBI] is_a: CHEBI:33675 ! p-block molecular entity relationship: has_part CHEBI:24473 ! halogen [Term] id: CHEBI:24473 name: halogen namespace: chebi_ontology subset: 3_STAR synonym: "group 17 elements" RELATED [ChEBI] synonym: "group VII elements" RELATED [ChEBI] synonym: "halogen" EXACT IUPAC_NAME [IUPAC] synonym: "Halogene" RELATED [ChEBI] synonym: "halogene" RELATED [ChEBI] synonym: "halogenes" RELATED [ChEBI] synonym: "halogeno" RELATED [ChEBI] synonym: "halogenos" RELATED [ChEBI] synonym: "halogens" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33560 ! p-block element atom [Term] id: CHEBI:24527 name: herbicide namespace: chebi_ontology def: "A substance used to destroy plant pests." [] subset: 3_STAR synonym: "herbicides" RELATED [ChEBI] synonym: "Herbizid" RELATED [ChEBI] synonym: "Unkrautbekaempfungsmittel" RELATED [ChEBI] synonym: "Unkrautvertilgungsmittel" RELATED [ChEBI] synonym: "Wildkrautbekaempfungsmittel" RELATED [ChEBI] xref: Wikipedia:Herbicide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:24531 name: heterocyclic antibiotic namespace: chebi_ontology subset: 1_STAR synonym: "heterocyclic antibiotics" RELATED [ChEBI] is_a: CHEBI:24532 ! organic heterocyclic compound relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:24532 name: organic heterocyclic compound namespace: chebi_ontology def: "A cyclic compound having as ring members atoms of carbon and at least of one other element." [] subset: 3_STAR synonym: "organic heterocycle" RELATED [ChEBI] synonym: "organic heterocyclic compounds" RELATED [ChEBI] is_a: CHEBI:33285 ! heteroorganic entity is_a: CHEBI:33832 ! organic cyclic compound is_a: CHEBI:5686 ! heterocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24533 name: heterodetic cyclic peptide namespace: chebi_ontology def: "A heterodetic cyclic peptide is a peptide consisting only of amino-acid residues, but in which the linkages forming the ring are not solely peptide bonds; one or more is an isopeptide, disulfide, ester, or other bond." [] subset: 3_STAR synonym: "heterodetic cyclic peptide" EXACT IUPAC_NAME [IUPAC] synonym: "heterodetic cyclic peptides" RELATED [ChEBI] synonym: "peptide cyclique heterodetique" RELATED [IUPAC] synonym: "peptido ciclico heterodetico" RELATED [IUPAC] is_a: CHEBI:23449 ! cyclic peptide [Term] id: CHEBI:24561 name: hexahydroxyflavone namespace: chebi_ontology def: "Members of the class of hydroxyflavone that is flavone substituted by 6 hydroxy groups." [] subset: 3_STAR synonym: "hexahydroxyflavones" RELATED [ChEBI] is_a: CHEBI:24698 ! hydroxyflavone [Term] id: CHEBI:24576 name: hexaric acid anion namespace: chebi_ontology subset: 3_STAR synonym: "hexarate" RELATED [ChEBI] synonym: "hexarates" RELATED [ChEBI] synonym: "hexaric acid anions" RELATED [ChEBI] is_a: CHEBI:22289 ! aldaric acid anion [Term] id: CHEBI:24577 name: hexaric acid namespace: chebi_ontology subset: 3_STAR synonym: "hexaric acid" EXACT [ChEBI] synonym: "hexaric acids" RELATED [ChEBI] is_a: CHEBI:22290 ! aldaric acid [Term] id: CHEBI:24583 name: hexitol namespace: chebi_ontology subset: 3_STAR synonym: "hexitol" EXACT [ChEBI] synonym: "hexitols" RELATED [ChEBI] is_a: CHEBI:17522 ! alditol [Term] id: CHEBI:24584 name: hexosamine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "hexosamine phosphate" EXACT [ChEBI] synonym: "hexosamine phosphates" RELATED [ChEBI] is_a: CHEBI:22529 ! amino sugar phosphate [Term] id: CHEBI:24586 name: hexosamine namespace: chebi_ontology def: "Any 6-carbon amino monosaccharide with at least one alcoholic hydroxy group replaced by an amino group." [] subset: 3_STAR synonym: "hexosamine" EXACT [ChEBI] synonym: "hexosamines" RELATED [ChEBI] is_a: CHEBI:60926 ! amino monosaccharide [Term] id: CHEBI:24591 name: hexuronate namespace: chebi_ontology alt_id: CHEBI:60934 def: "A uronate obtained via deprotonation of the carboxy group of any hexuronic acid." [] subset: 3_STAR synonym: "hexuronate" EXACT [ChEBI] synonym: "hexuronates" RELATED [ChEBI] synonym: "hexuronide" RELATED [ChEBI] synonym: "hexuronides" RELATED [ChEBI] is_a: CHEBI:33549 ! uronate relationship: is_conjugate_base_of CHEBI:24592 ! hexuronic acid [Term] id: CHEBI:24592 name: hexuronic acid namespace: chebi_ontology subset: 3_STAR synonym: "hexuronic acid" EXACT [ChEBI] synonym: "hexuronic acids" RELATED [ChEBI] is_a: CHEBI:27252 ! uronic acid relationship: is_conjugate_acid_of CHEBI:24591 ! hexuronate [Term] id: CHEBI:24610 name: homocysteines namespace: chebi_ontology subset: 1_STAR synonym: "homocysteines" EXACT [ChEBI] xref: KEGG:C05330 "ChEBI" is_a: CHEBI:83925 ! non-proteinogenic alpha-amino acid [Term] id: CHEBI:24621 name: hormone namespace: chebi_ontology def: "Originally referring to an endogenous compound that is formed in specialized organ or group of cells and carried to another organ or group of cells, in the same organism, upon which it has a specific regulatory function, the term is now commonly used to include non-endogenous, semi-synthetic and fully synthetic analogues of such compounds." [] subset: 3_STAR synonym: "endocrine" RELATED [ChEBI] synonym: "hormones" RELATED [ChEBI] is_a: CHEBI:33280 ! molecular messenger is_a: CHEBI:48705 ! agonist [Term] id: CHEBI:24628 name: imidazolidine-2,4-dione namespace: chebi_ontology def: "An imidazolidinone with oxo groups at position 2 and 4." [] subset: 3_STAR is_a: CHEBI:55370 ! imidazolidinone [Term] id: CHEBI:24632 name: hydrocarbon namespace: chebi_ontology def: "A compound consisting of carbon and hydrogen only." [] subset: 3_STAR synonym: "hidrocarburo" RELATED [IUPAC] synonym: "hidrocarburos" RELATED [IUPAC] synonym: "hydrocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "hydrocarbons" EXACT IUPAC_NAME [IUPAC] synonym: "hydrocarbure" RELATED [IUPAC] synonym: "Kohlenwasserstoff" RELATED [ChEBI] synonym: "Kohlenwasserstoffe" RELATED [ChEBI] is_a: CHEBI:33245 ! organic fundamental parent [Term] id: CHEBI:24648 name: hydroxamic acid anion namespace: chebi_ontology def: "An oxoanion resulting from the removal of a proton from the hydroxy group of any hydroxamic acid." [] subset: 3_STAR synonym: "hydroxamate" RELATED [ChEBI] synonym: "hydroxamates" RELATED [ChEBI] synonym: "hydroxamic acid anions" RELATED [ChEBI] synonym: "hydroxamic anion" RELATED [ChEBI] synonym: "hydroxamic anions" RELATED [ChEBI] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:35406 ! oxoanion relationship: is_conjugate_base_of CHEBI:24650 ! hydroxamic acid [Term] id: CHEBI:24650 name: hydroxamic acid namespace: chebi_ontology def: "A compound, RkE(=O)lNHOH, derived from an oxoacid RkE(=O)l(OH) (l =/= 0) by replacing -OH with -NHOH, and derivatives thereof. Specific examples of hydroxamic acids are preferably named as N-hydroxy amides." [] subset: 3_STAR synonym: "hydroxamic acids" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxamic acids" RELATED [ChEBI] synonym: "N-hydroxy amide" RELATED [ChEBI] synonym: "N-hydroxy amides" RELATED [ChEBI] synonym: "N-hydroxy-amide" RELATED [ChEBI] synonym: "N-hydroxy-amides" RELATED [ChEBI] synonym: "N-hydroxyamide" RELATED [ChEBI] synonym: "N-hydroxyamides" RELATED [ChEBI] is_a: CHEBI:37622 ! carboxamide relationship: is_conjugate_acid_of CHEBI:24648 ! hydroxamic acid anion [Term] id: CHEBI:24651 name: hydroxides namespace: chebi_ontology def: "Hydroxides are chemical compounds containing a hydroxy group or salts containing hydroxide (OH(-))." [] subset: 3_STAR is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:33608 ! hydrogen molecular entity is_a: CHEBI:37577 ! heteroatomic molecular entity relationship: has_part CHEBI:43176 ! hydroxy group property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24663 name: hydroxy-5beta-cholanic acid namespace: chebi_ontology def: "Any member of the class of 5beta-cholanic acids carrying at least one hydroxy group at unspecified position." [] subset: 3_STAR synonym: "hydroxy-5beta-cholanic acids" RELATED [ChEBI] is_a: CHEBI:33822 ! organic hydroxy compound is_a: CHEBI:36248 ! 5beta-cholanic acids relationship: has_functional_parent CHEBI:36238 ! 5beta-cholanic acid [Term] id: CHEBI:24669 name: hydroxy carboxylic acid namespace: chebi_ontology def: "Any carboxylic acid with at least one hydroxy group." [] subset: 3_STAR synonym: "hydroxy carboxylic acids" RELATED [ChEBI] synonym: "hydroxycarboxylic acid" RELATED [ChEBI] synonym: "hydroxycarboxylic acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:33822 ! organic hydroxy compound [Term] id: CHEBI:24675 name: hydroxybenzoate namespace: chebi_ontology def: "Any benzoate derivative carrying a single carboxylate group and at least one hydroxy substituent." [] subset: 3_STAR synonym: "hydroxybenzoates" RELATED [ChEBI] is_a: CHEBI:22718 ! benzoates is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:24676 ! hydroxybenzoic acid [Term] id: CHEBI:24676 name: hydroxybenzoic acid namespace: chebi_ontology alt_id: CHEBI:50778 def: "Any benzoic acid carrying one or more phenolic hydroxy groups on the benzene ring." [] subset: 3_STAR synonym: "C7H6O3" RELATED FORMULA [ChEBI] synonym: "hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxybenzoic acids" RELATED [ChEBI] is_a: CHEBI:22723 ! benzoic acids is_a: CHEBI:33853 ! phenols relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: is_conjugate_acid_of CHEBI:24675 ! hydroxybenzoate [Term] id: CHEBI:24698 name: hydroxyflavone namespace: chebi_ontology def: "Any flavone in which one or more ring hydrogens are replaced by hydroxy groups." [] subset: 3_STAR synonym: "hydroxyflavones" RELATED [ChEBI] is_a: CHEBI:24043 ! flavones is_a: CHEBI:33822 ! organic hydroxy compound [Term] id: CHEBI:24712 name: hydroxymethyl group namespace: chebi_ontology subset: 3_STAR synonym: "-CH3-OH" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "31.018" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "31.03392" RELATED MASS [ChEBI] synonym: "CH3O" RELATED FORMULA [ChEBI] synonym: "hydroxymethyl" EXACT IUPAC_NAME [IUPAC] synonym: "serine side-chain" RELATED [ChEBI] is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group relationship: is_substituent_group_from CHEBI:17790 ! methanol [Term] id: CHEBI:24753 name: hygromycin namespace: chebi_ontology subset: 3_STAR synonym: "hygromycins" RELATED [ChEBI] is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic [Term] id: CHEBI:24757 name: hypochlorous acid namespace: chebi_ontology def: "A chlorine oxoacid with formula HOCl; a weak, unstable acid, it is the active form of chlorine in water." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "51.972" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "52.46004" RELATED MASS [ChEBI] synonym: "[ClOH]" RELATED [IUPAC] synonym: "Chlor(I)-saeure" RELATED [ChEBI] synonym: "chloranol" EXACT IUPAC_NAME [IUPAC] synonym: "ClHO" RELATED FORMULA [ChEBI] synonym: "HClO" RELATED [IUPAC] synonym: "HOCl" RELATED [IUPAC] synonym: "hydroxidochlorine" EXACT IUPAC_NAME [IUPAC] synonym: "hypochloric acid" RELATED [ChEBI] synonym: "hypochlorige Saeure" RELATED [ChEBI] synonym: "hypochlorous acid" EXACT IUPAC_NAME [IUPAC] synonym: "hypochlorous acid" EXACT [UniProt] synonym: "InChI=1S/ClHO/c1-2/h2H" RELATED InChI [ChEBI] synonym: "OCl" RELATED SMILES [ChEBI] synonym: "QWPPOHNGKGFGJK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:7790-92-3 "NIST Chemistry WebBook" xref: colombos:HOCl xref: Gmelin:688 "Gmelin" xref: PMID:11640916 "Europe PMC" xref: PMID:12079432 "Europe PMC" xref: PMID:12215218 "Europe PMC" xref: PMID:15589368 "Europe PMC" xref: PMID:7487057 "Europe PMC" xref: PMID:8072005 "Europe PMC" is_a: CHEBI:26523 ! reactive oxygen species is_a: CHEBI:33426 ! chlorine oxoacid relationship: has_role CHEBI:38462 ! EC 3.1.1.7 (acetylcholinesterase) inhibitor relationship: has_role CHEBI:76797 ! EC 2.5.1.18 (glutathione transferase) inhibitor relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:29222 ! hypochlorite [Term] id: CHEBI:24780 name: imidazoles namespace: chebi_ontology def: "A five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 3, or any of its derivatives; compounds containing an imidazole skeleton." [] subset: 3_STAR is_a: CHEBI:23677 ! diazole [Term] id: CHEBI:24782 name: imide namespace: chebi_ontology subset: 3_STAR synonym: "imide" EXACT [ChEBI] synonym: "imides" RELATED [ChEBI] is_a: CHEBI:33257 ! secondary amide [Term] id: CHEBI:24793 name: indoledione namespace: chebi_ontology subset: 3_STAR synonym: "C8H5NO2" RELATED FORMULA [ChEBI] is_a: CHEBI:24829 ! indolones [Term] id: CHEBI:24803 name: indole-3-acetic acids namespace: chebi_ontology def: "An indol-3-yl carboxylic acid in which the carboxylic acid specified is acetic acid." [] subset: 3_STAR is_a: CHEBI:24810 ! indol-3-yl carboxylic acid relationship: has_functional_parent CHEBI:15366 ! acetic acid [Term] id: CHEBI:24810 name: indol-3-yl carboxylic acid namespace: chebi_ontology def: "Any indolyl carboxylic acid carrying an indol-3-yl or substituted indol-3-yl group." [] subset: 3_STAR synonym: "indol-3-yl carboxylic acids" RELATED [ChEBI] is_a: CHEBI:46867 ! indolyl carboxylic acid [Term] id: CHEBI:24828 name: indoles namespace: chebi_ontology def: "Any compound containing an indole skeleton." [] subset: 3_STAR is_a: CHEBI:22728 ! benzopyrrole [Term] id: CHEBI:24829 name: indolones namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:24828 ! indoles [Term] id: CHEBI:24833 name: oxoacid namespace: chebi_ontology def: "A compound which contains oxygen, at least one other element, and at least one hydrogen bound to oxygen, and which produces a conjugate base by loss of positive hydrogen ion(s) (hydrons)." [] subset: 3_STAR synonym: "oxacids" RELATED [ChEBI] synonym: "oxiacids" RELATED [ChEBI] synonym: "oxo acid" RELATED [ChEBI] synonym: "oxoacid" EXACT IUPAC_NAME [IUPAC] synonym: "oxoacids" EXACT IUPAC_NAME [IUPAC] synonym: "oxy-acids" RELATED [ChEBI] synonym: "oxyacids" RELATED [ChEBI] is_a: CHEBI:24651 ! hydroxides relationship: has_role CHEBI:39141 ! Bronsted acid property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24834 name: inorganic anion namespace: chebi_ontology subset: 3_STAR synonym: "inorganic anions" RELATED [ChEBI] is_a: CHEBI:22563 ! anion is_a: CHEBI:36914 ! inorganic ion [Term] id: CHEBI:24835 name: inorganic molecular entity namespace: chebi_ontology def: "A molecular entity that contains no carbon." [] subset: 3_STAR synonym: "anorganische Verbindungen" RELATED [ChEBI] synonym: "inorganic compounds" RELATED [ChEBI] synonym: "inorganic entity" RELATED [ChEBI] synonym: "inorganic molecular entities" RELATED [ChEBI] synonym: "inorganics" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity [Term] id: CHEBI:24836 name: inorganic oxide namespace: chebi_ontology subset: 3_STAR synonym: "inorganic oxides" RELATED [ChEBI] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:25741 ! oxide [Term] id: CHEBI:24837 name: inorganic peroxide namespace: chebi_ontology def: "Compounds of structure ROOR' in which R and R' are inorganic groups." [] subset: 3_STAR synonym: "inorganic peroxide" EXACT [ChEBI] synonym: "inorganic peroxides" RELATED [ChEBI] is_a: CHEBI:24836 ! inorganic oxide is_a: CHEBI:25940 ! peroxides [Term] id: CHEBI:24839 name: inorganic salt namespace: chebi_ontology subset: 3_STAR synonym: "anorganisches Salz" RELATED [ChEBI] synonym: "inorganic salts" RELATED [ChEBI] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:24866 ! salt [Term] id: CHEBI:24840 name: inorganic sulfate salt namespace: chebi_ontology subset: 3_STAR synonym: "inorganic sulfate salts" RELATED [ChEBI] synonym: "inorganic sulfates" RELATED [ChEBI] is_a: CHEBI:24835 ! inorganic molecular entity is_a: CHEBI:35175 ! sulfate salt [Term] id: CHEBI:24844 name: inosines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:26399 ! purine ribonucleoside [Term] id: CHEBI:24848 name: inositol namespace: chebi_ontology def: "Any cyclohexane-1,2,3,4,5,6-hexol." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,2,3,4,5,6-cyclohexanehexol" RELATED [ChEBI] synonym: "180.063" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "180.15588" RELATED MASS [ChEBI] synonym: "C6H12O6" RELATED FORMULA [ChEBI] synonym: "CDAISMWEOUEBRE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" RELATED InChI [ChEBI] synonym: "inositol" EXACT [IUBMB] synonym: "inositols" EXACT IUPAC_NAME [IUPAC] synonym: "inositols" RELATED [ChEBI] synonym: "OC1C(O)C(O)C(O)C(O)C1O" RELATED SMILES [ChEBI] is_a: CHEBI:23451 ! cyclitol is_a: CHEBI:37206 ! hexol [Term] id: CHEBI:24852 name: insecticide namespace: chebi_ontology def: "Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects." [] subset: 3_STAR synonym: "insecticides" RELATED [ChEBI] xref: Wikipedia:Insecticide is_a: CHEBI:25944 ! pesticide [Term] id: CHEBI:24853 name: intercalator namespace: chebi_ontology def: "A role played by a chemical agent which exhibits the capability of occupying space between DNA base pairs due to particular properties in size, shape and charge. Intercalation of chemical compounds in DNA helix can result in replication errors (shift, mutation) or DNA damages." [] subset: 3_STAR synonym: "agente intercalante" RELATED [ChEBI] synonym: "intercalating agent" RELATED [ChEBI] synonym: "intercalating agents" RELATED [ChEBI] synonym: "intercalating ligands" RELATED [ChEBI] synonym: "intercalators" RELATED [ChEBI] is_a: CHEBI:25435 ! mutagen [Term] id: CHEBI:24866 name: salt namespace: chebi_ontology def: "A salt is an assembly of cations and anions." [] subset: 3_STAR synonym: "ionic compound" RELATED [ChEBI] synonym: "ionic compounds" RELATED [ChEBI] synonym: "sal" RELATED [ChEBI] synonym: "sales" RELATED [ChEBI] synonym: "salt" EXACT IUPAC_NAME [IUPAC] synonym: "salts" RELATED [ChEBI] synonym: "Salz" RELATED [ChEBI] synonym: "Salze" RELATED [ChEBI] synonym: "sel" RELATED [ChEBI] synonym: "sels" RELATED [ChEBI] is_a: CHEBI:37577 ! heteroatomic molecular entity relationship: has_part CHEBI:22563 ! anion relationship: has_part CHEBI:36916 ! cation [Term] id: CHEBI:24867 name: monoatomic ion namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic ions" RELATED [ChEBI] is_a: CHEBI:24870 ! ion is_a: CHEBI:33238 ! monoatomic entity [Term] id: CHEBI:24868 name: organic salt namespace: chebi_ontology subset: 3_STAR synonym: "organic salts" RELATED [ChEBI] synonym: "organisches Salz" RELATED [ChEBI] is_a: CHEBI:24866 ! salt [Term] id: CHEBI:24869 name: ionophore namespace: chebi_ontology def: "A compound which can carry specific ions through membranes of cells or organelles." [] subset: 3_STAR synonym: "ionophore" EXACT IUPAC_NAME [IUPAC] synonym: "ionophores" RELATED [ChEBI] xref: Wikipedia:Ionophore is_a: CHEBI:38632 ! membrane transport modulator [Term] id: CHEBI:24870 name: ion namespace: chebi_ontology def: "A molecular entity having a net electric charge." [] subset: 3_STAR synonym: "Ion" EXACT [ChEBI] synonym: "ion" EXACT IUPAC_NAME [IUPAC] synonym: "ion" EXACT [ChEBI] synonym: "Ionen" RELATED [ChEBI] synonym: "iones" RELATED [ChEBI] synonym: "ions" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24873 name: iron molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "iron compounds" RELATED [ChEBI] synonym: "iron molecular entities" RELATED [ChEBI] synonym: "iron molecular entity" EXACT [ChEBI] is_a: CHEBI:33744 ! iron group molecular entity relationship: has_part CHEBI:18248 ! iron atom [Term] id: CHEBI:24874 name: iron ionophore namespace: chebi_ontology def: "Any ionophore capable of transportation of iron ions across membranes." [] subset: 3_STAR synonym: "iron ionophores" RELATED [ChEBI] is_a: CHEBI:24869 ! ionophore [Term] id: CHEBI:24875 name: iron cation namespace: chebi_ontology subset: 3_STAR synonym: "Fe" RELATED FORMULA [ChEBI] synonym: "Fe cation" RELATED [UniProt] synonym: "iron cation" EXACT IUPAC_NAME [IUPAC] synonym: "iron cations" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:82663 ! elemental iron [Term] id: CHEBI:24898 name: isoleucine namespace: chebi_ontology def: "A 2-amino-3-methylpentanoic acid having either (2R,3R)- or (2S,3S)-configuration." [] subset: 3_STAR synonym: "Hile" RELATED [IUPAC] synonym: "isoleucine" EXACT IUPAC_NAME [IUPAC] synonym: "rel-(2R,3R)-2-amino-3-methylpentanoic acid" RELATED [IUPAC] xref: Beilstein:1721790 "Beilstein" xref: CAS:443-79-8 "ChemIDplus" xref: colombos:ISOLEUCINE xref: colombos:ISOLEUCINE\:+ xref: PMID:17190852 "Europe PMC" xref: Reaxys:1721790 "Reaxys" is_a: CHEBI:38264 ! 2-amino-3-methylpentanoic acid relationship: has_part CHEBI:45557 ! sec-butyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32612 ! isoleucinate relationship: is_conjugate_base_of CHEBI:32613 ! isoleucinium [Term] id: CHEBI:24913 name: isoprenoid namespace: chebi_ontology def: "Any lipid formally derived from isoprene (2-methylbuta-1,3-diene), the skeleton of which can generally be discerned in repeated occurrence in the molecule. The skeleton of isoprenoids may differ from strict additivity of isoprene units by loss or shift of a fragment, commonly a methyl group. The class includes both hydrocarbons and oxygenated derivatives." [] subset: 3_STAR synonym: "isoprenoid" EXACT [ChEBI] synonym: "isoprenoids" EXACT IUPAC_NAME [IUPAC] synonym: "isoprenoids" RELATED [ChEBI] xref: LIPID_MAPS_class:LMPR01 "LIPID MAPS" xref: PMID:12769708 "Europe PMC" xref: PMID:19219049 "Europe PMC" is_a: CHEBI:18059 ! lipid [Term] id: CHEBI:24951 name: kanamycins namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic [Term] id: CHEBI:24960 name: ketoaldehyde namespace: chebi_ontology alt_id: CHEBI:6124 def: "Any compound that has an aldehydic and ketonic group in the same molecule." [] subset: 3_STAR synonym: "ketoaldehydes" RELATED [ChEBI] xref: KEGG:C01928 is_a: CHEBI:17087 ! ketone is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:24961 name: ketoaldonate namespace: chebi_ontology subset: 3_STAR synonym: "ketoaldonate" EXACT [ChEBI] synonym: "ketoaldonates" RELATED [ChEBI] is_a: CHEBI:33721 ! carbohydrate acid anion [Term] id: CHEBI:24963 name: ketoaldonic acid namespace: chebi_ontology def: "Oxo carboxylic acids formally derived from aldonic acids by replacement of a secondary CHOH group by a carbonyl group." [] subset: 3_STAR synonym: "ketoaldonic acid" EXACT [ChEBI] synonym: "ketoaldonic acids" RELATED [ChEBI] is_a: CHEBI:33720 ! carbohydrate acid is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:24964 name: deoxyketohexose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "deoxyketohexose phosphates" RELATED [ChEBI] synonym: "ketodeoxyhexose phosphate" RELATED [ChEBI] is_a: CHEBI:24972 ! ketohexose phosphate is_a: CHEBI:63350 ! deoxyketohexose derivative [Term] id: CHEBI:24965 name: deoxyketohexose namespace: chebi_ontology def: "Any ketohexose having at least one hydroxy group replaced by hydrogen." [] subset: 3_STAR synonym: "deoxyketohexose" EXACT [ChEBI] synonym: "deoxyketohexoses" RELATED [ChEBI] synonym: "ketodeoxyhexose" RELATED [ChEBI] synonym: "ketodeoxyhexoses" RELATED [ChEBI] is_a: CHEBI:23639 ! deoxy sugar is_a: CHEBI:24973 ! ketohexose [Term] id: CHEBI:24970 name: ketohexose bisphosphate namespace: chebi_ontology subset: 3_STAR synonym: "ketohexose bisphosphate" EXACT [ChEBI] synonym: "ketohexose bisphosphates" RELATED [ChEBI] is_a: CHEBI:24972 ! ketohexose phosphate [Term] id: CHEBI:24971 name: ketohexose monophosphate namespace: chebi_ontology subset: 3_STAR synonym: "ketohexose monophosphate" EXACT [ChEBI] synonym: "ketohexose monophosphates" RELATED [ChEBI] is_a: CHEBI:24972 ! ketohexose phosphate [Term] id: CHEBI:24972 name: ketohexose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "ketohexose phosphate" EXACT [ChEBI] synonym: "ketohexose phosphates" RELATED [ChEBI] is_a: CHEBI:35132 ! ketose phosphate is_a: CHEBI:47878 ! hexose phosphate [Term] id: CHEBI:24973 name: ketohexose namespace: chebi_ontology def: "Any hexose containing a single ketone group." [] subset: 3_STAR synonym: "ketohexose" EXACT [ChEBI] synonym: "ketohexoses" RELATED [ChEBI] is_a: CHEBI:18133 ! hexose is_a: CHEBI:24978 ! ketose [Term] id: CHEBI:24978 name: ketose namespace: chebi_ontology alt_id: CHEBI:6131 subset: 3_STAR synonym: "ketose" EXACT [ChEBI] synonym: "ketoses" RELATED [ChEBI] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:24982 name: ketotriose namespace: chebi_ontology def: "Any ketone-containing triose." [] subset: 3_STAR synonym: "ketotriose" EXACT [ChEBI] synonym: "ketotrioses" RELATED [ChEBI] is_a: CHEBI:24978 ! ketose is_a: CHEBI:27137 ! triose [Term] id: CHEBI:24995 name: lactam namespace: chebi_ontology def: "Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." [] subset: 3_STAR synonym: "lactam" EXACT [IUPAC] synonym: "lactams" EXACT IUPAC_NAME [IUPAC] synonym: "lactams" RELATED [ChEBI] synonym: "Laktam" RELATED [ChEBI] synonym: "Laktame" RELATED [ChEBI] is_a: CHEBI:23443 ! cyclic amide is_a: CHEBI:37622 ! carboxamide is_a: CHEBI:38101 ! organonitrogen heterocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:24996 name: lactate namespace: chebi_ontology def: "A hydroxy monocarboxylic acid anion that is the conjugate base of lactic acid, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "2-hydroxypropanoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "2-hydroxypropionate" RELATED [ChemIDplus] synonym: "89.024" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "89.07000" RELATED MASS [ChEBI] synonym: "b-lactate" RELATED [ChEBI] synonym: "beta-lactate" RELATED [ChEBI] synonym: "C3H5O3" RELATED FORMULA [ChEBI] synonym: "CC(O)C([O-])=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1" RELATED InChI [ChEBI] synonym: "JVTAAEKCZFNVCJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "lactate" EXACT [UniProt] synonym: "MeCH(OH)CO2 anion" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:3587719 "Beilstein" xref: CAS:113-21-3 "NIST Chemistry WebBook" xref: colombos:LACTATE xref: Gmelin:240074 "Gmelin" xref: KEGG:C01432 "ChEBI" xref: MetaCyc:Lactate is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:17272 ! propionate relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:28358 ! rac-lactic acid relationship: is_conjugate_base_of CHEBI:78320 ! 2-hydroxypropanoic acid [Term] id: CHEBI:25000 name: lactone namespace: chebi_ontology def: "Any cyclic carboxylic ester containing a 1-oxacycloalkan-2-one structure, or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring." [] subset: 3_STAR synonym: "Lacton" RELATED [ChEBI] synonym: "lactona" RELATED [IUPAC] synonym: "lactonas" RELATED [IUPAC] synonym: "lactone" EXACT IUPAC_NAME [IUPAC] synonym: "lactones" EXACT IUPAC_NAME [IUPAC] synonym: "Lakton" RELATED [ChEBI] synonym: "Laktone" RELATED [ChEBI] is_a: CHEBI:33308 ! carboxylic ester is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:25016 name: lead atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "207.20000" RELATED MASS [ChEBI] synonym: "207.977" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "82Pb" RELATED [IUPAC] synonym: "[Pb]" RELATED SMILES [ChEBI] synonym: "Blei" RELATED [ChEBI] synonym: "InChI=1S/Pb" RELATED InChI [ChEBI] synonym: "lead" EXACT IUPAC_NAME [IUPAC] synonym: "lead" RELATED [ChEBI] synonym: "Pb" RELATED [IUPAC] synonym: "Pb" RELATED FORMULA [ChEBI] synonym: "plomb" RELATED [ChEBI] synonym: "plomo" RELATED [ChEBI] synonym: "plumbum" RELATED [IUPAC] synonym: "WABPQHHGFIMREM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: KEGG:C06696 "ChEBI" xref: WebElements:Pb is_a: CHEBI:33306 ! carbon group element atom is_a: CHEBI:33521 ! metal atom [Term] id: CHEBI:25017 name: leucine namespace: chebi_ontology def: "A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group." [] subset: 3_STAR synonym: "(+-)-Leucine" RELATED [ChemIDplus] synonym: "(RS)-Leucine" RELATED [ChemIDplus] synonym: "0" RELATED CHARGE [ChEBI] synonym: "131.095" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "131.17296" RELATED MASS [ChEBI] synonym: "2-amino-4-methylpentanoic acid" RELATED [IUPAC] synonym: "C6H13NO2" RELATED FORMULA [ChEBI] synonym: "CC(C)CC(N)C(O)=O" RELATED SMILES [ChEBI] synonym: "DL-Leucine" RELATED [ChemIDplus] synonym: "Hleu" RELATED [IUPAC] synonym: "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" RELATED InChI [ChEBI] synonym: "L" RELATED [ChEBI] synonym: "Leu" RELATED [ChEBI] synonym: "Leucin" RELATED [ChEBI] synonym: "leucine" EXACT IUPAC_NAME [IUPAC] synonym: "Leuzin" RELATED [ChEBI] synonym: "ROHFNLRQFUQHCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:636005 "Beilstein" xref: CAS:328-39-2 "NIST Chemistry WebBook" xref: colombos:LEUCINE xref: Gmelin:50203 "Gmelin" xref: KEGG:C16439 xref: LIPID_MAPS_instance:LMFA01100048 "LIPID MAPS" xref: PMID:17439666 "Europe PMC" xref: Reaxys:636005 "Reaxys" xref: Wikipedia:Leucine is_a: CHEBI:22918 ! branched-chain amino acid is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:30356 ! isobutyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32627 ! leucinate relationship: is_conjugate_base_of CHEBI:32628 ! leucinium relationship: MCO:0000858 MCO:0000864 ! sucrose 15% carbon source [Term] id: CHEBI:25094 name: lysine namespace: chebi_ontology def: "A diamino acid that is caproic (hexanoic) acid bearing two amino substituents at positions 2 and 6." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "146.106" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "146.18764" RELATED MASS [ChEBI] synonym: "2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "alpha,epsilon-diaminocaproic acid" RELATED [ChEBI] synonym: "C6H14N2O2" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)" RELATED InChI [ChEBI] synonym: "K" RELATED [ChEBI] synonym: "KDXKERNSBIXSRK-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "LYS" RELATED [ChEBI] synonym: "Lysin" RELATED [ChEBI] synonym: "lysine" EXACT IUPAC_NAME [IUPAC] synonym: "NCCCCC(N)C(O)=O" RELATED SMILES [ChEBI] xref: Beilstein:1616991 "Beilstein" xref: CAS:70-54-2 "NIST Chemistry WebBook" xref: Gmelin:279284 "Gmelin" xref: KEGG:C16440 xref: PMID:17439666 "Europe PMC" xref: PMID:22264337 "Europe PMC" xref: Reaxys:1616991 "Reaxys" xref: Wikipedia:Lysine is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:35987 ! diamino acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid relationship: has_part CHEBI:50339 ! 4-aminobutyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32563 ! lysinate relationship: is_conjugate_base_of CHEBI:32564 ! lysinium(1+) [Term] id: CHEBI:25105 name: macrolide antibiotic namespace: chebi_ontology def: "A macrocyclic lactone with a ring of twelve or more members which exhibits antibiotic activity." [] subset: 3_STAR synonym: "macrolide antibiotics" RELATED [ChEBI] synonym: "Makrolidantibiotika" RELATED [ChEBI] is_a: CHEBI:25106 ! macrolide relationship: has_role CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:25106 name: macrolide namespace: chebi_ontology def: "A macrocyclic lactone with a ring of twelve or more members derived from a polyketide." [] subset: 3_STAR synonym: "macrolide" EXACT [ChEBI] synonym: "macrolides" EXACT IUPAC_NAME [IUPAC] synonym: "macrolides" RELATED [ChEBI] synonym: "Makrolid" RELATED [ChEBI] xref: Wikipedia:Macrolide is_a: CHEBI:26188 ! polyketide is_a: CHEBI:63944 ! macrocyclic lactone [Term] id: CHEBI:25107 name: magnesium atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "12Mg" RELATED [IUPAC] synonym: "23.985" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "24.30500" RELATED MASS [ChEBI] synonym: "[Mg]" RELATED SMILES [ChEBI] synonym: "FYYHWMGAXLPEAU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/Mg" RELATED InChI [ChEBI] synonym: "magnesio" RELATED [ChEBI] synonym: "Magnesium" RELATED [ChEBI] synonym: "magnesium" EXACT IUPAC_NAME [IUPAC] synonym: "magnesium" RELATED [ChEBI] synonym: "Mg" RELATED [IUPAC] synonym: "Mg" RELATED FORMULA [ChEBI] xref: CAS:7439-95-4 "ChemIDplus" xref: DrugBank:DB01378 xref: Gmelin:16207 "Gmelin" xref: KEGG:C00305 "ChEBI" xref: WebElements:Mg is_a: CHEBI:22313 ! alkaline earth metal atom relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:25108 name: magnesium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "magnesium compounds" RELATED [ChEBI] synonym: "magnesium molecular entities" RELATED [ChEBI] synonym: "magnesium molecular entity" EXACT [ChEBI] is_a: CHEBI:33299 ! alkaline earth molecular entity relationship: has_part CHEBI:25107 ! magnesium atom [Term] id: CHEBI:25115 name: malate namespace: chebi_ontology def: "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of malic acid." [] subset: 3_STAR synonym: "malate anion" RELATED [ChEBI] synonym: "malates" RELATED [ChEBI] synonym: "malic acid anion" RELATED [ChEBI] is_a: CHEBI:35693 ! dicarboxylic acid anion relationship: is_conjugate_base_of CHEBI:6650 ! malic acid [Term] id: CHEBI:25140 name: maltodextrin namespace: chebi_ontology def: "A dextrin in which the D-glucose units are linked by alpha-(1->4) glycosidic bonds." [] subset: 3_STAR xref: Wikipedia:Maltodextrin is_a: CHEBI:23652 ! dextrins [Term] id: CHEBI:25154 name: manganese molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "manganese compounds" RELATED [ChEBI] synonym: "manganese molecular entities" RELATED [ChEBI] synonym: "manganese molecular entity" EXACT [ChEBI] is_a: CHEBI:33743 ! manganese group molecular entity relationship: has_part CHEBI:18291 ! manganese atom [Term] id: CHEBI:25155 name: manganese cation namespace: chebi_ontology subset: 3_STAR synonym: "manganese cation" EXACT IUPAC_NAME [IUPAC] synonym: "manganese cations" RELATED [ChEBI] synonym: "Mn" RELATED FORMULA [ChEBI] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:35115 ! elemental manganese [Term] id: CHEBI:25166 name: mannosamine namespace: chebi_ontology subset: 3_STAR synonym: "mannosamines" RELATED [ChEBI] is_a: CHEBI:24586 ! hexosamine [Term] id: CHEBI:25195 name: mercury atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "200.59000" RELATED MASS [ChEBI] synonym: "201.971" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "80Hg" RELATED [IUPAC] synonym: "[Hg]" RELATED SMILES [ChEBI] synonym: "azogue" RELATED [ChEBI] synonym: "Hg" RELATED [IUPAC] synonym: "Hg" RELATED FORMULA [ChEBI] synonym: "hydrargyrum" RELATED [IUPAC] synonym: "InChI=1S/Hg" RELATED InChI [ChEBI] synonym: "liquid silver" RELATED [ChemIDplus] synonym: "mercure" RELATED [ChemIDplus] synonym: "mercurio" RELATED [ChEBI] synonym: "mercury" EXACT IUPAC_NAME [IUPAC] synonym: "mercury" RELATED [ChEBI] synonym: "QSHDDOUJBYECFT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Quecksilber" RELATED [ChemIDplus] synonym: "quicksilver" RELATED [ChemIDplus] xref: CAS:7439-97-6 "ChemIDplus" xref: WebElements:Hg is_a: CHEBI:33340 ! zinc group element atom [Term] id: CHEBI:25196 name: mercury molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "mercury compounds" RELATED [ChEBI] synonym: "mercury molecular entities" RELATED [ChEBI] is_a: CHEBI:33673 ! zinc group molecular entity relationship: has_part CHEBI:25195 ! mercury atom [Term] id: CHEBI:25197 name: mercury cation namespace: chebi_ontology subset: 3_STAR synonym: "mercury cations" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:35113 ! elemental mercury [Term] id: CHEBI:25212 name: metabolite namespace: chebi_ontology alt_id: CHEBI:26619 alt_id: CHEBI:35220 def: "Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites." [] subset: 3_STAR synonym: "metabolite" EXACT IUPAC_NAME [IUPAC] synonym: "metabolites" RELATED [ChEBI] synonym: "primary metabolites" RELATED [ChEBI] synonym: "secondary metabolites" RELATED [ChEBI] is_a: CHEBI:52206 ! biochemical role [Term] id: CHEBI:25213 name: metal cation namespace: chebi_ontology subset: 3_STAR synonym: "a metal cation" RELATED [UniProt] synonym: "metal cations" RELATED [ChEBI] is_a: CHEBI:23906 ! monoatomic cation is_a: CHEBI:36915 ! inorganic cation [Term] id: CHEBI:25214 name: metal-sulfur cluster namespace: chebi_ontology def: "A metal-sulfur cluster is a unit comprising two or more metal atoms and bridging sulfur ligand(s)." [] subset: 3_STAR synonym: "metal-sulfur clusters" RELATED [ChEBI] synonym: "metallo-sulfur cluster" RELATED [ChEBI] is_a: CHEBI:33733 ! heteronuclear cluster relationship: has_role CHEBI:26348 ! prosthetic group [Term] id: CHEBI:25223 name: methanesulfonate ester namespace: chebi_ontology def: "An organosulfonic ester resulting from the formal condensation of methanesulfonic acid with the hydroxy group of an alcohol, phenol, heteroarenol, or enol." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "94.980" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "95.099" RELATED MASS [ChEBI] synonym: "CH3O3SR" RELATED FORMULA [ChEBI] synonym: "CS(O*)(=O)=O" RELATED SMILES [ChEBI] synonym: "mesylate ester" RELATED [ChEBI] synonym: "mesylate esters" RELATED [ChEBI] synonym: "methanesulfonic acid esters" RELATED [ChEBI] is_a: CHEBI:48544 ! methanesulfonates is_a: CHEBI:83347 ! organosulfonic ester [Term] id: CHEBI:25224 name: methanesulfonate namespace: chebi_ontology def: "A 1,1-diunsubstituted alkanesulfonate that is the conjugate base of methanesulfonic acid." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "94.980" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "95.09872" RELATED MASS [ChEBI] synonym: "AFVFQIVMOAPDHO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "CH3O3S" RELATED FORMULA [ChEBI] synonym: "CS([O-])(=O)=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1" RELATED InChI [ChEBI] synonym: "methanesulfonate" EXACT IUPAC_NAME [IUPAC] synonym: "methanesulfonate" EXACT [UniProt] synonym: "methylsulfonate" RELATED [UM-BBD] xref: MetaCyc:CPD-3746 xref: UM-BBD_compID:c0347 "UM-BBD" is_a: CHEBI:62081 ! 1,1-diunsubstituted alkanesulfonate relationship: is_conjugate_base_of CHEBI:27376 ! methanesulfonic acid [Term] id: CHEBI:25255 name: methyl methanesulfonate namespace: chebi_ontology def: "A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with methanol." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "110.004" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "110.13200" RELATED MASS [ChEBI] synonym: "as-Dimethyl sulfite" RELATED [ChemIDplus] synonym: "C2H6O3S" RELATED FORMULA [ChEBI] synonym: "CB1540" RELATED [ChEBI] synonym: "COS(C)(=O)=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3" RELATED InChI [ChEBI] synonym: "MBABOKRGFJTBAE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Methanesulfonic acid methyl ester" RELATED [ChemIDplus] synonym: "Methyl mesylate" RELATED [ChemIDplus] synonym: "methyl methanesulfonate" EXACT IUPAC_NAME [IUPAC] synonym: "MMS" RELATED [KEGG_COMPOUND] synonym: "MMS" RELATED [ChemIDplus] xref: CAS:66-27-3 "KEGG COMPOUND" xref: KEGG:C19181 xref: MetaCyc:CPD-7038 xref: PMID:11016630 "Europe PMC" xref: PMID:14761437 "Europe PMC" xref: PMID:16764919 "Europe PMC" xref: PMID:21353429 "Europe PMC" xref: PMID:21860482 "Europe PMC" xref: PMID:22907509 "Europe PMC" xref: PMID:23117069 "Europe PMC" xref: PMID:23384783 "Europe PMC" xref: PMID:23483329 "Europe PMC" xref: Reaxys:1098586 "Reaxys" xref: Wikipedia:Methyl_methanesulfonate is_a: CHEBI:25223 ! methanesulfonate ester relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:50903 ! carcinogenic agent relationship: has_role CHEBI:68495 ! apoptosis inducer [Term] id: CHEBI:25274 name: methylamines namespace: chebi_ontology subset: 3_STAR synonym: "methylated amines" RELATED [ChEBI] is_a: CHEBI:22331 ! alkylamines [Term] id: CHEBI:25350 name: mevalonate namespace: chebi_ontology def: "A hydroxy monocarboxylic acid anion that is the conjugate base of mevalonic acid, arising from deprotonation of the carboxy group." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "147.066" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "147.14914" RELATED MASS [ChEBI] synonym: "3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "C6H11O4" RELATED FORMULA [ChEBI] synonym: "CC(O)(CCO)CC([O-])=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1" RELATED InChI [ChEBI] synonym: "KJTLQQUUPVSXIM-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "mevalonate anion" RELATED [ChEBI] xref: Beilstein:4383181 "Beilstein" xref: colombos:MEVALONATE xref: Reaxys:4383181 "Reaxys" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:31011 ! valerate relationship: is_conjugate_base_of CHEBI:25351 ! mevalonic acid [Term] id: CHEBI:25351 name: mevalonic acid namespace: chebi_ontology def: "A dihydroxy monocarboxylic acid comprising valeric acid having two hydroxy groups at the 3- and 5-positions together with a methyl group at the 3-position." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "148.074" RELATED MONOISOTOPIC_MASS [ChemIDplus] synonym: "148.15708" RELATED MASS [ChEBI] synonym: "3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "C6H12O4" RELATED FORMULA [ChemIDplus] synonym: "CC(O)(CCO)CC(O)=O" RELATED SMILES [ChEBI] synonym: "DL-Mevalonic acid" RELATED [HMDB] synonym: "InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI] synonym: "KJTLQQUUPVSXIM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "MVA" RELATED [HMDB] synonym: "RS-Mevalonic acid" RELATED [HMDB] xref: Beilstein:1722595 "Beilstein" xref: HMDB:HMDB00227 xref: PMID:22770225 "Europe PMC" xref: Reaxys:1722595 "Reaxys" is_a: CHEBI:35972 ! dihydroxy monocarboxylic acid relationship: has_functional_parent CHEBI:17418 ! valeric acid relationship: has_role CHEBI:25212 ! metabolite relationship: is_conjugate_acid_of CHEBI:25350 ! mevalonate [Term] id: CHEBI:25355 name: mitochondrial respiratory-chain inhibitor namespace: chebi_ontology subset: 3_STAR synonym: "mitochondrial electron transport chain inhibitors" RELATED [ChEBI] synonym: "mitochondrial electron-transport chain inhibitor" RELATED [ChEBI] synonym: "mitochondrial respiratory chain inhibitors" RELATED [ChEBI] is_a: CHEBI:38497 ! respiratory-chain inhibitor [Term] id: CHEBI:25357 name: mitomycin namespace: chebi_ontology def: "A family of aziridine-containing natural products isolated from Streptomyces caespitosus or Streptomyces lavendulae." [] subset: 3_STAR synonym: "mitomycins" RELATED [ChEBI] xref: PMID:19777135 "Europe PMC" xref: Wikipedia:Mitomycin is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:25830 ! p-quinones is_a: CHEBI:38303 ! azirinopyrroloindole relationship: has_role CHEBI:24853 ! intercalator relationship: has_role CHEBI:76969 ! bacterial metabolite [Term] id: CHEBI:25362 name: elemental molecule namespace: chebi_ontology def: "A molecule all atoms of which have the same atomic number." [] subset: 3_STAR synonym: "homoatomic molecule" RELATED [ChEBI] synonym: "homoatomic molecules" RELATED [ChEBI] is_a: CHEBI:25367 ! molecule is_a: CHEBI:33259 ! elemental molecular entity [Term] id: CHEBI:25367 name: molecule namespace: chebi_ontology def: "Any polyatomic entity that is an electrically neutral entity consisting of more than one atom." [] subset: 3_STAR synonym: "molecula" RELATED [IUPAC] synonym: "molecule" EXACT [IUPAC] synonym: "molecules" RELATED [IUPAC] synonym: "Molekuel" RELATED [ChEBI] synonym: "neutral molecular compounds" RELATED [IUPAC] is_a: CHEBI:36357 ! polyatomic entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25370 name: molybdenum molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "molybdenum compounds" RELATED [ChEBI] synonym: "molybdenum molecular entities" RELATED [ChEBI] is_a: CHEBI:33741 ! chromium group molecular entity relationship: has_part CHEBI:28685 ! molybdenum atom [Term] id: CHEBI:25371 name: molybdic acid namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "161.95348" RELATED MASS [ChEBI] synonym: "163.901" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "[H]O[Mo](=O)(=O)O[H]" RELATED SMILES [ChEBI] synonym: "[MoO2(OH)2]" RELATED [ChEBI] synonym: "dihydroxidodioxidomolybdenum" EXACT IUPAC_NAME [IUPAC] synonym: "H2MoO4" RELATED [ChEBI] synonym: "H2MoO4" RELATED FORMULA [ChEBI] synonym: "InChI=1S/Mo.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2" RELATED InChI [ChEBI] synonym: "molybdic acid" EXACT [NIST_Chemistry_WebBook] synonym: "molybdic(VI) acid" RELATED [ChemIDplus] synonym: "VLAPMBHFAWRUQP-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] xref: CAS:7782-91-4 "ChemIDplus" xref: Gmelin:26071 "Gmelin" is_a: CHEBI:36267 ! molybdenum oxoacid relationship: is_conjugate_acid_of CHEBI:36263 ! hydrogenmolybdate [Term] id: CHEBI:25375 name: monoamine molecular messenger namespace: chebi_ontology def: "A group of neurotransmitters and neuromodulators that contain one amino group that is connected to an aromatic ring by ethylene group (-CH2-CH2-). Monoamines are derived from the aromatic amino acids phenylalanine, tyrosine, histidine and tryptophan." [] subset: 3_STAR synonym: "monamines" RELATED [ChEBI] synonym: "monoamine" RELATED [UniProt] synonym: "monoamines" RELATED [ChEBI] is_a: CHEBI:63534 ! monoamine relationship: has_role CHEBI:33280 ! molecular messenger [Term] id: CHEBI:25381 name: monoalkyl phosphate namespace: chebi_ontology subset: 3_STAR synonym: "monoalkyl phosphates" RELATED [ChEBI] is_a: CHEBI:22324 ! alkyl phosphate [Term] id: CHEBI:25384 name: monocarboxylic acid namespace: chebi_ontology def: "An oxoacid containing a single carboxy group." [] subset: 3_STAR synonym: "monocarboxylic acid" EXACT [UniProt] synonym: "monocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid relationship: is_conjugate_acid_of CHEBI:35757 ! monocarboxylic acid anion [Term] id: CHEBI:25388 name: monohydroxybenzoate namespace: chebi_ontology def: "A hydroxybenzoate carrying a single hydroxy substituent at unspecified position." [] subset: 3_STAR synonym: "monohydroxybenzoates" RELATED [ChEBI] is_a: CHEBI:24675 ! hydroxybenzoate [Term] id: CHEBI:25389 name: monohydroxybenzoic acid namespace: chebi_ontology def: "Any hydroxybenzoic acid having a single phenolic hydroxy substituent on the benzene ring." [] subset: 3_STAR synonym: "monohydroxybenzoic acids" RELATED [ChEBI] is_a: CHEBI:24676 ! hydroxybenzoic acid [Term] id: CHEBI:25414 name: monoatomic monocation namespace: chebi_ontology subset: 3_STAR synonym: "+1" RELATED CHARGE [ChEBI] synonym: "0.00000" RELATED MASS [ChEBI] synonym: "[*+]" RELATED SMILES [ChEBI] synonym: "monoatomic monocations" RELATED [ChEBI] synonym: "monovalent cation" RELATED [UniProt] synonym: "monovalent inorganic cations" RELATED [ChEBI] is_a: CHEBI:23906 ! monoatomic cation [Term] id: CHEBI:25430 name: monoatomic polycation namespace: chebi_ontology subset: 3_STAR synonym: "monoatomic polycations" RELATED [ChEBI] synonym: "multivalent inorganic cations" RELATED [ChEBI] is_a: CHEBI:23906 ! monoatomic cation [Term] id: CHEBI:25432 name: muramic acids namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:28963 ! amino sugar is_a: CHEBI:63436 ! carbohydrate acid derivative [Term] id: CHEBI:25435 name: mutagen namespace: chebi_ontology def: "An agent that increases the frequency of mutations above the normal background level, usually by interacting directly with DNA and causing it damage, including base substitution." [] subset: 3_STAR synonym: "mutagene" RELATED [ChEBI] synonym: "mutagenes" RELATED [ChEBI] synonym: "mutagenic agent" RELATED [ChEBI] synonym: "mutageno" RELATED [ChEBI] synonym: "mutagenos" RELATED [ChEBI] synonym: "mutagens" RELATED [ChEBI] xref: Wikipedia:Mutagen is_a: CHEBI:50902 ! genotoxin [Term] id: CHEBI:25481 name: naphthoquinone namespace: chebi_ontology def: "A polycyclic aromatic ketone metabolite of naphthalene." [] subset: 3_STAR synonym: "naphthoquinones" RELATED [ChEBI] is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:25506 name: neuraminates namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:63561 ! ketoaldonate derivative relationship: is_conjugate_base_of CHEBI:25508 ! neuraminic acids [Term] id: CHEBI:25508 name: neuraminic acids namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:28963 ! amino sugar is_a: CHEBI:63394 ! ketoaldonic acid derivative relationship: is_conjugate_acid_of CHEBI:25506 ! neuraminates [Term] id: CHEBI:25512 name: neurotransmitter namespace: chebi_ontology def: "An endogenous compound that is used to transmit information across the synapse between a neuron and another cell." [] subset: 3_STAR synonym: "neurotransmitters" RELATED [ChEBI] xref: Wikipedia:Neurotransmitter is_a: CHEBI:33280 ! molecular messenger [Term] id: CHEBI:25516 name: nickel cation namespace: chebi_ontology subset: 3_STAR synonym: "Ni" RELATED FORMULA [ChEBI] synonym: "Ni cation" RELATED [UniProt] synonym: "nickel cation" EXACT IUPAC_NAME [IUPAC] synonym: "nickel cations" RELATED [ChEBI] is_a: CHEBI:33515 ! transition element cation is_a: CHEBI:60248 ! nickel ion [Term] id: CHEBI:25549 name: nitrites namespace: chebi_ontology subset: 1_STAR is_a: CHEBI:51143 ! nitrogen molecular entity relationship: has_functional_parent CHEBI:25567 ! nitrous acid [Term] id: CHEBI:25555 name: nitrogen atom namespace: chebi_ontology subset: 3_STAR synonym: "7N" RELATED [IUPAC] synonym: "azote" RELATED [IUPAC] synonym: "N" RELATED [IUPAC] synonym: "N" RELATED FORMULA [ChEBI] synonym: "nitrogen" EXACT IUPAC_NAME [IUPAC] synonym: "nitrogen" RELATED [ChEBI] synonym: "nitrogeno" RELATED [ChEBI] synonym: "Stickstoff" RELATED [ChEBI] xref: WebElements:N is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33300 ! pnictogen relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:25558 name: organonitrogen heterocyclic antibiotic namespace: chebi_ontology subset: 3_STAR synonym: "organonitrogen heterocyclic antibiotics" RELATED [ChEBI] is_a: CHEBI:24531 ! heterocyclic antibiotic is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:25562 name: nitrophenol namespace: chebi_ontology def: "Any member of the class of phenols or substituted phenols carrying at least 1 nitro group." [] subset: 3_STAR synonym: "nitrophenols" RELATED [ChEBI] is_a: CHEBI:33853 ! phenols is_a: CHEBI:35716 ! C-nitro compound [Term] id: CHEBI:25567 name: nitrous acid namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "47.001" RELATED MONOISOTOPIC_MASS [NIST_Chemistry_WebBook] synonym: "47.01348" RELATED MASS [ChEBI] synonym: "[H]ON=O" RELATED SMILES [ChEBI] synonym: "[NO(OH)]" RELATED [IUPAC] synonym: "dioxonitric acid" EXACT IUPAC_NAME [IUPAC] synonym: "HNO2" RELATED FORMULA [NIST_Chemistry_WebBook] synonym: "HNO2" RELATED [IUPAC] synonym: "hydrogen dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxidooxidonitrogen" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/HNO2/c2-1-3/h(H,2,3)" RELATED InChI [ChEBI] synonym: "IOVCWXUNBOPUCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "nitrosyl hydroxide" RELATED [NIST_Chemistry_WebBook] synonym: "nitrous acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:7782-77-6 "ChemIDplus" xref: Gmelin:983 "Gmelin" xref: KEGG:C00088 xref: PDBeChem:NO2 is_a: CHEBI:33455 ! nitrogen oxoacid relationship: is_conjugate_acid_of CHEBI:16301 ! nitrite [Term] id: CHEBI:25585 name: nonmetal atom namespace: chebi_ontology subset: 3_STAR synonym: "Nichtmetall" RELATED [ChEBI] synonym: "Nichtmetalle" RELATED [ChEBI] synonym: "no metal" RELATED [ChEBI] synonym: "no metales" RELATED [ChEBI] synonym: "non-metal" RELATED [ChEBI] synonym: "non-metaux" RELATED [ChEBI] synonym: "nonmetal" EXACT IUPAC_NAME [IUPAC] synonym: "nonmetal" RELATED [ChEBI] synonym: "nonmetals" RELATED [ChEBI] is_a: CHEBI:33250 ! atom [Term] id: CHEBI:2559 name: aldohexose 6-phosphate namespace: chebi_ontology subset: 3_STAR synonym: "Aldohexose 6-phosphate" EXACT [KEGG_COMPOUND] synonym: "C6H13O9P" RELATED FORMULA [KEGG_COMPOUND] xref: KEGG:C03251 is_a: CHEBI:47877 ! hexose 6-phosphate [Term] id: CHEBI:25605 name: nucleoside antibiotic namespace: chebi_ontology subset: 1_STAR synonym: "nucleoside antibiotics" RELATED [ChEBI] is_a: CHEBI:33281 ! antimicrobial agent [Term] id: CHEBI:25608 name: nucleoside phosphate namespace: chebi_ontology def: "A nucleobase-containing molecular entity that is a nucleoside in which one or more of the sugar hydroxy groups has been converted into a mono- or poly-phosphate. The term includes both nucleotides and non-nucleotide nucleoside phosphates." [] subset: 3_STAR synonym: "NMP" RELATED [KEGG_COMPOUND] synonym: "Nucleoside monophosphate" RELATED [KEGG_COMPOUND] synonym: "nucleoside phosphates" RELATED [ChEBI] xref: KEGG:C01329 is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester is_a: CHEBI:61120 ! nucleobase-containing molecular entity relationship: has_functional_parent CHEBI:33838 ! nucleoside [Term] id: CHEBI:25646 name: octanoate namespace: chebi_ontology def: "A straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "1-heptanecarboxylate" RELATED [ChEBI] synonym: "143.107" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "143.204" RELATED MASS [ChEBI] synonym: "C(CCCCCC)C(=O)[O-]" RELATED SMILES [ChEBI] synonym: "C8H15O2" RELATED FORMULA [ChEBI] synonym: "caprilate" RELATED [ChEBI] synonym: "caprylate" RELATED [ChEBI] synonym: "CH3-[CH2]6-COO(-)" RELATED [ChEBI] synonym: "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1" RELATED InChI [ChEBI] synonym: "n-caprylate" RELATED [ChEBI] synonym: "n-octanoate" RELATED [ChEBI] synonym: "n-octoate" RELATED [ChEBI] synonym: "n-octylate" RELATED [ChEBI] synonym: "octanoate" EXACT IUPAC_NAME [IUPAC] synonym: "octanoate" EXACT [ChemIDplus] synonym: "octanoate" EXACT [UniProt] synonym: "octanoic acid, ion(1-)" RELATED [ChemIDplus] synonym: "octylate" RELATED [ChEBI] synonym: "WWZKQHOCKIZLMA-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:3588079 "Beilstein" xref: CAS:74-81-7 "ChemIDplus" xref: Gmelin:329219 "Gmelin" xref: PMID:11983812 "Europe PMC" xref: Reaxys:3588079 "Reaxys" xref: UM-BBD_compID:c0047 "ChEBI" is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:78117 ! fatty acid anion 8:0 relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:28837 ! octanoic acid [Term] id: CHEBI:25676 name: oligopeptide namespace: chebi_ontology alt_id: CHEBI:7755 def: "A peptide containing a relatively small number of amino acids." [] subset: 3_STAR synonym: "Oligopeptid" RELATED [ChEBI] synonym: "oligopeptides" EXACT IUPAC_NAME [IUPAC] synonym: "oligopeptido" RELATED [ChEBI] xref: Wikipedia:Oligopeptide is_a: CHEBI:16670 ! peptide [Term] id: CHEBI:25693 name: organic heteromonocyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "organic heteromonocyclic compounds" RELATED [ChEBI] is_a: CHEBI:24532 ! organic heterocyclic compound is_a: CHEBI:33670 ! heteromonocyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25696 name: organic anion namespace: chebi_ontology def: "Any organic ion with a net negative charge." [] subset: 3_STAR synonym: "organic anions" RELATED [ChEBI] is_a: CHEBI:22563 ! anion is_a: CHEBI:25699 ! organic ion property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25697 name: organic cation namespace: chebi_ontology def: "Any organic ion with a net positive charge." [] subset: 3_STAR synonym: "organic cations" RELATED [ChEBI] is_a: CHEBI:25699 ! organic ion is_a: CHEBI:36916 ! cation property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25698 name: ether namespace: chebi_ontology def: "An organooxygen compound with formula ROR, where R is not hydrogen." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "15.995" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "15.99940" RELATED MASS [ChEBI] synonym: "[*]O[*]" RELATED SMILES [ChEBI] synonym: "ether" EXACT IUPAC_NAME [IUPAC] synonym: "ethers" EXACT IUPAC_NAME [IUPAC] synonym: "ethers" RELATED [ChEBI] synonym: "OR2" RELATED FORMULA [ChEBI] is_a: CHEBI:36963 ! organooxygen compound [Term] id: CHEBI:25699 name: organic ion namespace: chebi_ontology subset: 3_STAR synonym: "organic ions" RELATED [ChEBI] is_a: CHEBI:24870 ! ion is_a: CHEBI:50860 ! organic molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25701 name: organic oxide namespace: chebi_ontology def: "An oxide in which the oxygen atom is bonded to a carbon atom." [] subset: 3_STAR synonym: "organic oxides" RELATED [ChEBI] is_a: CHEBI:25741 ! oxide is_a: CHEBI:72695 ! organic molecule [Term] id: CHEBI:25703 name: organic phosphate namespace: chebi_ontology subset: 3_STAR synonym: "organic phosphate" EXACT [ChEBI] synonym: "organic phosphate ester" RELATED [ChEBI] synonym: "organic phosphate esters" RELATED [ChEBI] synonym: "organic phosphates" RELATED [ChEBI] synonym: "organophosphate ester" RELATED [ChEBI] synonym: "organophosphate esters" RELATED [ChEBI] is_a: CHEBI:25710 ! organophosphorus compound is_a: CHEBI:26020 ! phosphate [Term] id: CHEBI:2571 name: aliphatic alcohol namespace: chebi_ontology def: "An alcohol derived from an aliphatic compound." [] subset: 3_STAR synonym: "0" RELATED CHARGE [KEGG_COMPOUND] synonym: "17.003" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "17.007" RELATED MASS [KEGG_COMPOUND] synonym: "Aliphatic alcohol" EXACT [KEGG_COMPOUND] synonym: "aliphatic alcohols" RELATED [ChEBI] synonym: "an aliphatic alcohol" RELATED [UniProt] synonym: "HOR" RELATED FORMULA [KEGG_COMPOUND] xref: KEGG:C02525 is_a: CHEBI:30879 ! alcohol [Term] id: CHEBI:25710 name: organophosphorus compound namespace: chebi_ontology def: "An organophosphorus compound is formally a compound containing at least one carbon-phosphorus bond, but the term is often extended to include esters and thioesters." [] subset: 3_STAR synonym: "organophosphorus compound" EXACT [ChEBI] synonym: "organophosphorus compounds" RELATED [ChEBI] is_a: CHEBI:26082 ! phosphorus molecular entity is_a: CHEBI:33285 ! heteroorganic entity [Term] id: CHEBI:25728 name: osmolyte namespace: chebi_ontology def: "A solute used by a cell under water stress to maintain cell volume." [] subset: 3_STAR synonym: "osmolytes" RELATED [ChEBI] is_a: CHEBI:24432 ! biological role [Term] id: CHEBI:25741 name: oxide namespace: chebi_ontology def: "An oxide is a chemical compound of oxygen with other chemical elements." [] subset: 3_STAR synonym: "oxide" EXACT [ChEBI] synonym: "oxides" RELATED [ChEBI] is_a: CHEBI:25806 ! oxygen molecular entity is_a: CHEBI:37577 ! heteroatomic molecular entity property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25750 name: oxime namespace: chebi_ontology def: "Compounds of structure R2C=NOH derived from condensation of aldehydes or ketones with hydroxylamine. Oximes from aldehydes may be called aldoximes; those from ketones may be called ketoximes." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "43.006" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "43.02470" RELATED MASS [ChEBI] synonym: "CHNOR2" RELATED FORMULA [ChEBI] synonym: "O\\N=C(\\[*])[*]" RELATED SMILES [ChEBI] synonym: "oxime" EXACT [IUPAC] synonym: "oximes" EXACT IUPAC_NAME [IUPAC] synonym: "oximes" RELATED [ChEBI] is_a: CHEBI:50860 ! organic molecular entity is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:25754 name: oxo carboxylic acid namespace: chebi_ontology def: "Any compound that has an aldehydic or ketonic group as well as a carboxylic acid group in the same molecule." [] subset: 3_STAR synonym: "oxo acids" RELATED [IUPAC] synonym: "oxo carboxylic acids" EXACT IUPAC_NAME [IUPAC] synonym: "oxo carboxylic acids" RELATED [ChEBI] is_a: CHEBI:33575 ! carboxylic acid [Term] id: CHEBI:25805 name: oxygen atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "15.995" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "15.99940" RELATED MASS [ChEBI] synonym: "8O" RELATED [IUPAC] synonym: "[O]" RELATED SMILES [ChEBI] synonym: "InChI=1S/O" RELATED InChI [ChEBI] synonym: "O" RELATED [IUPAC] synonym: "O" RELATED FORMULA [ChEBI] synonym: "oxigeno" RELATED [ChEBI] synonym: "oxygen" EXACT IUPAC_NAME [IUPAC] synonym: "oxygen" RELATED [ChEBI] synonym: "oxygene" RELATED [ChEBI] synonym: "QVGXLLKOCUKJST-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Sauerstoff" RELATED [ChEBI] xref: KEGG:C00007 "ChEBI" xref: WebElements:O is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33303 ! chalcogen relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:25806 name: oxygen molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "oxygen molecular entities" RELATED [ChEBI] synonym: "oxygen molecular entity" EXACT [ChEBI] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:25805 ! oxygen atom property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:25810 name: oxopurine namespace: chebi_ontology subset: 3_STAR synonym: "oxopurines" RELATED [ChEBI] is_a: CHEBI:26401 ! purines [Term] id: CHEBI:25830 name: p-quinones namespace: chebi_ontology def: "A quinone in which the two oxo groups of the quinone are located para to each other on the 6-membered quinonoid ring." [] subset: 3_STAR synonym: "p-quinone" RELATED [ChEBI] synonym: "para-quinones" RELATED [ChEBI] is_a: CHEBI:36141 ! quinone [Term] id: CHEBI:25848 name: pantothenic acids namespace: chebi_ontology def: "A class of amides formed from pantoic acid and beta-alanine and its derivatives." [] subset: 3_STAR is_a: CHEBI:22823 ! beta-alanine derivative is_a: CHEBI:37622 ! carboxamide relationship: has_role CHEBI:23357 ! cofactor relationship: has_role CHEBI:27314 ! water-soluble vitamin [Term] id: CHEBI:25865 name: penicillanic acids namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:33575 ! carboxylic acid is_a: CHEBI:35992 ! penams [Term] id: CHEBI:25872 name: pentacyclic triterpenoid namespace: chebi_ontology subset: 3_STAR synonym: "pentacyclic triterpenoids" RELATED [ChEBI] is_a: CHEBI:36615 ! triterpenoid is_a: CHEBI:51958 ! organic polycyclic compound [Term] id: CHEBI:25883 name: pentahydroxyflavone namespace: chebi_ontology def: "A hydroxyflavone substituted by five hydroxy groups." [] subset: 3_STAR synonym: "pentahydroxyflavones" RELATED [ChEBI] is_a: CHEBI:24698 ! hydroxyflavone [Term] id: CHEBI:25900 name: aldopentose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "aldopentose phosphate" EXACT [ChEBI] synonym: "aldopentose phosphates" RELATED [ChEBI] is_a: CHEBI:35131 ! aldose phosphate is_a: CHEBI:84055 ! pentose phosphate [Term] id: CHEBI:25901 name: pentose namespace: chebi_ontology def: "A five-carbon monosaccharide which in its linear form contains either an aldehyde group at position 1 (aldopentose) or a ketone group at position 2 (ketopentose)." [] subset: 3_STAR synonym: "pentose" EXACT [ChEBI] synonym: "pentoses" RELATED [ChEBI] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:25940 name: peroxides namespace: chebi_ontology def: "Compounds of structure ROOR'." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "31.990" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "[*]OO[*]" RELATED SMILES [ChEBI] synonym: "a peroxide" RELATED [UniProt] synonym: "O2R2" RELATED FORMULA [ChEBI] is_a: CHEBI:25741 ! oxide relationship: has_part CHEBI:29369 ! peroxy group [Term] id: CHEBI:25941 name: peroxynitrite namespace: chebi_ontology def: "The nitrogen oxoanion formed by loss of a proton from peroxynitrous acid." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "61.988" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "62.00494" RELATED MASS [ChEBI] synonym: "[NO(OO)](-)" RELATED [IUPAC] synonym: "[O-]ON=O" RELATED SMILES [ChEBI] synonym: "azoperoxoite" EXACT IUPAC_NAME [IUPAC] synonym: "CMFNMSMUKZHDEY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "InChI=1S/HNO3/c2-1-4-3/h3H/p-1" RELATED InChI [ChEBI] synonym: "NO3" RELATED FORMULA [ChEBI] synonym: "oxidoperoxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "peroxynitrite" EXACT [UniProt] synonym: "peroxynitrite" EXACT [IUPAC] xref: CAS:19059-14-4 "KEGG COMPOUND" xref: colombos:PEROXYNITRITE xref: Gmelin:674445 "Gmelin" xref: KEGG:C16845 xref: Wikipedia:Peroxynitrite is_a: CHEBI:26523 ! reactive oxygen species is_a: CHEBI:33458 ! nitrogen oxoanion is_a: CHEBI:62764 ! reactive nitrogen species relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:25942 ! peroxynitrous acid [Term] id: CHEBI:25942 name: peroxynitrous acid namespace: chebi_ontology subset: 3_STAR synonym: "(dioxidanido)oxidonitrogen" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "62.996" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "63.01288" RELATED MASS [ChEBI] synonym: "[H]OON=O" RELATED SMILES [ChEBI] synonym: "[NO(OOH)]" RELATED [IUPAC] synonym: "azoperoxous acid" EXACT IUPAC_NAME [IUPAC] synonym: "CMFNMSMUKZHDEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "dioxidanidooxidonitrogen" EXACT IUPAC_NAME [IUPAC] synonym: "HNO(O2)" RELATED [IUPAC] synonym: "HNO3" RELATED FORMULA [ChEBI] synonym: "InChI=1S/HNO3/c2-1-4-3/h3H" RELATED InChI [ChEBI] synonym: "peroxynitrous acid" EXACT [IUPAC] synonym: "peroxynitrous acid" EXACT [ChEBI] xref: CAS:14691-52-2 "ChemIDplus" xref: Gmelin:49207 "Gmelin" is_a: CHEBI:33455 ! nitrogen oxoacid relationship: is_conjugate_acid_of CHEBI:25941 ! peroxynitrite [Term] id: CHEBI:25944 name: pesticide namespace: chebi_ontology def: "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests." [] subset: 3_STAR synonym: "pesticide" EXACT IUPAC_NAME [IUPAC] synonym: "pesticides" RELATED [ChEBI] synonym: "Pestizid" RELATED [ChEBI] synonym: "Pestizide" RELATED [ChEBI] xref: Wikipedia:Pesticide is_a: CHEBI:33232 ! application [Term] id: CHEBI:26004 name: phenylpropanoid namespace: chebi_ontology def: "Any organic aromatic compound with a structure based on a phenylpropane skeleton. The class includes naturally occurring phenylpropanoid esters, flavonoids, anthocyanins, coumarins and many small phenolic molecules as well as their semi-synthetic and synthetic analogues. Phenylpropanoids are also precursors of lignin." [] subset: 3_STAR synonym: "phenylpropanoids" RELATED [ChEBI] xref: Wikipedia:Phenylpropanoid is_a: CHEBI:33659 ! organic aromatic compound [Term] id: CHEBI:26020 name: phosphate namespace: chebi_ontology def: "Salts and esters of phosphoric and oligophosphoric acids and their chalcogen analogues. In inorganic chemistry, the term is also used to describe anionic coordination entities with phosphorus as central atom." [] subset: 3_STAR synonym: "phosphates" EXACT IUPAC_NAME [IUPAC] synonym: "phosphates" RELATED [ChEBI] synonym: "Pi" RELATED [] is_a: CHEBI:26079 ! phosphoric acid derivative [Term] id: CHEBI:26045 name: phosphite ion namespace: chebi_ontology subset: 1_STAR synonym: "phosphite ions" RELATED [ChEBI] is_a: CHEBI:33461 ! phosphorus oxoanion [Term] id: CHEBI:26069 name: phosphonic acids namespace: chebi_ontology def: "HP(=O)(OH)2 (phosphonic acid) and its P-substituted derivatives." [] subset: 3_STAR synonym: "phosphonic acids" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:36360 ! phosphorus oxoacids and derivatives [Term] id: CHEBI:26078 name: phosphoric acid namespace: chebi_ontology def: "A phosphorus oxoacid that consits of one oxo and three hydroxy groups joined covalently to a central phosphorus atom." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "97.977" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "97.99520" RELATED MASS [ChEBI] synonym: "[H]OP(=O)(O[H])O[H]" RELATED SMILES [ChEBI] synonym: "[PO(OH)3]" RELATED [IUPAC] synonym: "acide phosphorique" RELATED [ChEBI] synonym: "acidum phosphoricum" RELATED [ChEBI] synonym: "H3O4P" RELATED FORMULA [ChEBI] synonym: "H3PO4" RELATED [IUPAC] synonym: "InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)" RELATED InChI [ChEBI] synonym: "NBIIXXVUZAFLBC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Orthophosphoric acid" RELATED [KEGG_COMPOUND] synonym: "orthophosphoric acid" RELATED [NIST_Chemistry_WebBook] synonym: "Phosphate" RELATED [KEGG_COMPOUND] synonym: "Phosphoric acid" EXACT [KEGG_COMPOUND] synonym: "phosphoric acid" EXACT [IUPAC] synonym: "Phosphorsaeure" RELATED [ChEBI] synonym: "Phosphorsaeureloesungen" RELATED [ChEBI] synonym: "tetraoxophosphoric acid" EXACT IUPAC_NAME [IUPAC] synonym: "trihydrogen tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "trihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1921286 "Beilstein" xref: CAS:7664-38-2 "ChemIDplus" xref: Drug_Central:4478 "DrugCentral" xref: Gmelin:2000 "Gmelin" xref: HMDB:HMDB02142 xref: KEGG:C00009 xref: KEGG:D05467 xref: KNApSAcK:C00007408 xref: PMID:11455380 "Europe PMC" xref: PMID:15630224 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:17518491 "Europe PMC" xref: PMID:22282755 "Europe PMC" xref: PMID:22333268 "Europe PMC" xref: PMID:22381614 "Europe PMC" xref: PMID:22401268 "Europe PMC" xref: Reaxys:1921286 "Reaxys" xref: Wikipedia:Phosphoric_Acid is_a: CHEBI:59698 ! phosphoric acids relationship: has_role CHEBI:33287 ! fertilizer relationship: has_role CHEBI:46787 ! solvent relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:39745 ! dihydrogenphosphate [Term] id: CHEBI:26079 name: phosphoric acid derivative namespace: chebi_ontology subset: 1_STAR synonym: "phosphoric acid derivatives" RELATED [ChEBI] synonym: "phosphoric acids" RELATED [ChEBI] is_a: CHEBI:36359 ! phosphorus oxoacid derivative relationship: has_functional_parent CHEBI:26078 ! phosphoric acid [Term] id: CHEBI:26082 name: phosphorus molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "phosphorus molecular entities" RELATED [ChEBI] is_a: CHEBI:33302 ! pnictogen molecular entity relationship: has_part CHEBI:28659 ! phosphorus atom [Term] id: CHEBI:26144 name: piperazines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26155 name: plant growth regulator namespace: chebi_ontology def: "A chemical, natural or artificial, that can affect the rate of growth of a plant." [] subset: 3_STAR synonym: "plant growth regulators" RELATED [ChEBI] is_a: CHEBI:39317 ! growth regulator [Term] id: CHEBI:26167 name: polar amino acid namespace: chebi_ontology alt_id: CHEBI:8283 subset: 1_STAR synonym: "Polar amino acid" EXACT [KEGG_COMPOUND] synonym: "polar amino acids" RELATED [ChEBI] xref: KEGG:C06699 is_a: CHEBI:33709 ! amino acid [Term] id: CHEBI:26188 name: polyketide namespace: chebi_ontology def: "Natural and synthetic compounds containing alternating carbonyl and methylene groups ('beta-polyketones'), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations, etc. Considered by many to be synonymous with the less frequently used terms acetogenins and ketides." [] subset: 3_STAR synonym: "polyketide" EXACT [ChEBI] synonym: "polyketides" RELATED [ChEBI] is_a: CHEBI:36963 ! organooxygen compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26191 name: polyol namespace: chebi_ontology def: "A compound that contains two or more hydroxy groups." [] subset: 3_STAR synonym: "polyols" RELATED [ChEBI] is_a: CHEBI:33822 ! organic hydroxy compound [Term] id: CHEBI:26195 name: polyphenol namespace: chebi_ontology def: "Members of the class of phenols that contain 2 or more benzene rings each of which is substituted by at least one hydroxy group." [] subset: 3_STAR synonym: "polyphenols" RELATED [ChEBI] xref: colombos:POLYPHENOLS xref: Wikipedia:Polyphenol is_a: CHEBI:33853 ! phenols [Term] id: CHEBI:26216 name: potassium atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "19K" RELATED [IUPAC] synonym: "38.964" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "39.09830" RELATED MASS [ChEBI] synonym: "[K]" RELATED SMILES [ChEBI] synonym: "InChI=1S/K" RELATED InChI [ChEBI] synonym: "K" RELATED FORMULA [ChEBI] synonym: "K" RELATED [IUPAC] synonym: "Kalium" RELATED [ChemIDplus] synonym: "kalium" RELATED [IUPAC] synonym: "potasio" RELATED [ChEBI] synonym: "potassium" EXACT IUPAC_NAME [IUPAC] synonym: "potassium" RELATED [ChEBI] synonym: "ZLMJMSJWJFRBEC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:7440-09-7 "ChemIDplus" xref: DrugBank:DB01345 xref: KEGG:C00238 "ChEBI" xref: WebElements:K is_a: CHEBI:22314 ! alkali metal atom relationship: has_role CHEBI:33937 ! macronutrient relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite [Term] id: CHEBI:26217 name: potassium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "potassium molecular entities" RELATED [ChEBI] synonym: "potassium molecular entity" EXACT [ChEBI] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:26216 ! potassium atom [Term] id: CHEBI:26218 name: potassium salt namespace: chebi_ontology def: "Any alkali metal salt having potassium(1+) as the cation." [] subset: 3_STAR synonym: "Kaliumsalz" RELATED [ChEBI] synonym: "Kaliumsalze" RELATED [ChEBI] synonym: "potassium salts" RELATED [ChEBI] is_a: CHEBI:26217 ! potassium molecular entity is_a: CHEBI:35479 ! alkali metal salt relationship: has_part CHEBI:29103 ! potassium(1+) [Term] id: CHEBI:26271 name: proline namespace: chebi_ontology def: "An alpha-amino acid that is pyrrolidine bearing a carboxy substituent at position 2." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "115.063" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "115.13050" RELATED MASS [ChEBI] synonym: "C5H9NO2" RELATED FORMULA [ChEBI] synonym: "DL-Proline" RELATED [KEGG_COMPOUND] synonym: "Hpro" RELATED [IUPAC] synonym: "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)" RELATED InChI [ChEBI] synonym: "OC(=O)C1CCCN1" RELATED SMILES [ChEBI] synonym: "ONIBWKKTOPOVIA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Prolin" RELATED [ChEBI] synonym: "prolina" RELATED [ChEBI] synonym: "proline" EXACT [ChEBI] synonym: "proline" EXACT IUPAC_NAME [IUPAC] synonym: "pyrrolidine-2-carboxylic acid" RELATED [IUPAC] xref: Beilstein:80809 "Beilstein" xref: CAS:609-36-9 "NIST Chemistry WebBook" xref: colombos:PROLINE xref: Gmelin:26927 "Gmelin" xref: KEGG:C16435 xref: PMID:16534801 "Europe PMC" xref: PMID:21400017 "Europe PMC" xref: PMID:21903295 "Europe PMC" xref: PMID:22264337 "Europe PMC" xref: PMID:22280966 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: Reaxys:80809 "Reaxys" xref: Wikipedia:Proline is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:38260 ! pyrrolidines relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32871 ! prolinate relationship: is_conjugate_base_of CHEBI:32872 ! prolinium [Term] id: CHEBI:26282 name: propanals namespace: chebi_ontology def: "An aldehyde based on a propanal skeleton and its derivatives." [] subset: 3_STAR is_a: CHEBI:17478 ! aldehyde [Term] id: CHEBI:26284 name: propane-1,2-diols namespace: chebi_ontology subset: 1_STAR synonym: "propane-1,2-diols" EXACT [ChEBI] is_a: CHEBI:26288 ! propanediol [Term] id: CHEBI:26288 name: propanediol namespace: chebi_ontology subset: 1_STAR synonym: "propanediols" RELATED [ChEBI] is_a: CHEBI:13643 ! glycol relationship: MCO:0000858 MCO:0000864 ! sucrose 15% carbon source [Term] id: CHEBI:2634 name: amidine namespace: chebi_ontology def: "Derivatives of oxoacids RnE(=O)OH in which the hydroxy group is replaced by an amino group and the oxo group is replaced by =NR. In organic chemistry an unspecified amidine is commonly a carboxamidine." [] subset: 3_STAR synonym: "amidine" EXACT [IUPAC] synonym: "Amidines" RELATED [KEGG_COMPOUND] synonym: "amidines" EXACT IUPAC_NAME [IUPAC] synonym: "amidines" RELATED [ChEBI] is_a: CHEBI:51143 ! nitrogen molecular entity [Term] id: CHEBI:26348 name: prosthetic group namespace: chebi_ontology def: "A tightly bound, specific nonpolypeptide unit in a protein determining and involved in its biological activity." [] subset: 3_STAR synonym: "groupe prosthetique" RELATED [IUPAC] synonym: "prosthetic group" EXACT IUPAC_NAME [IUPAC] synonym: "prosthetic groups" RELATED [ChEBI] is_a: CHEBI:23357 ! cofactor [Term] id: CHEBI:26386 name: purine nucleobase namespace: chebi_ontology subset: 3_STAR synonym: "purine bases" RELATED [ChEBI] synonym: "purine nucleobase" EXACT [ChEBI] synonym: "purine nucleobases" RELATED [ChEBI] xref: KEGG:C15587 is_a: CHEBI:18282 ! nucleobase is_a: CHEBI:26401 ! purines [Term] id: CHEBI:26389 name: purine deoxyribonucleoside triphosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine deoxyribonucleoside triphosphates" RELATED [ChEBI] is_a: CHEBI:16516 ! 2'-deoxyribonucleoside triphosphate is_a: CHEBI:26393 ! purine nucleoside triphosphate [Term] id: CHEBI:26390 name: purine 2'-deoxyribonucleotide namespace: chebi_ontology subset: 3_STAR synonym: "purine 2'-deoxyribonucleotides" RELATED [ChEBI] is_a: CHEBI:19260 ! 2'-deoxyribonucleotide is_a: CHEBI:26395 ! purine nucleotide [Term] id: CHEBI:26391 name: purine nucleoside diphosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine nucleoside diphosphates" RELATED [ChEBI] is_a: CHEBI:16862 ! nucleoside diphosphate [Term] id: CHEBI:26392 name: purine nucleoside monophosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine nucleoside monophosphates" RELATED [ChEBI] is_a: CHEBI:17188 ! nucleoside 5'-monophosphate [Term] id: CHEBI:26393 name: purine nucleoside triphosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine nucleoside triphosphates" RELATED [ChEBI] is_a: CHEBI:17326 ! nucleoside triphosphate [Term] id: CHEBI:26394 name: purine nucleoside namespace: chebi_ontology subset: 3_STAR synonym: "purine nucleoside" EXACT [ChEBI] synonym: "purine nucleosides" RELATED [ChEBI] is_a: CHEBI:26401 ! purines is_a: CHEBI:33838 ! nucleoside [Term] id: CHEBI:26395 name: purine nucleotide namespace: chebi_ontology def: "Any nucleotide that has a purine nucleobase." [] subset: 3_STAR synonym: "purine nucleotides" RELATED [ChEBI] is_a: CHEBI:26401 ! purines is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:26396 name: purine ribonucleoside diphosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine ribonucleoside diphosphates" RELATED [ChEBI] is_a: CHEBI:17668 ! ribonucleoside diphosphate is_a: CHEBI:26391 ! purine nucleoside diphosphate [Term] id: CHEBI:26397 name: purine ribonucleoside monophosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine ribonucleoside monophosphates" RELATED [ChEBI] is_a: CHEBI:26392 ! purine nucleoside monophosphate is_a: CHEBI:26558 ! ribonucleoside monophosphate [Term] id: CHEBI:26398 name: purine ribonucleoside triphosphate namespace: chebi_ontology subset: 3_STAR synonym: "purine ribonucleoside triphosphates" RELATED [ChEBI] is_a: CHEBI:17972 ! ribonucleoside triphosphate is_a: CHEBI:26393 ! purine nucleoside triphosphate [Term] id: CHEBI:26399 name: purine ribonucleoside namespace: chebi_ontology subset: 3_STAR synonym: "purine ribonucleosides" RELATED [ChEBI] is_a: CHEBI:18254 ! ribonucleoside is_a: CHEBI:26394 ! purine nucleoside [Term] id: CHEBI:26400 name: purine ribonucleotide namespace: chebi_ontology def: "Any ribonucleotide that has a purine nucleobase." [] subset: 3_STAR synonym: "purine ribonucleotides" RELATED [ChEBI] is_a: CHEBI:26395 ! purine nucleotide is_a: CHEBI:26561 ! ribonucleotide [Term] id: CHEBI:26401 name: purines namespace: chebi_ontology alt_id: CHEBI:13678 def: "A class of imidazopyrimidines that consists of purine and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:35875 ! imidazopyrimidine [Term] id: CHEBI:26404 name: puromycins namespace: chebi_ontology subset: 1_STAR synonym: "puromycins" EXACT [ChEBI] is_a: CHEBI:22260 ! adenosines relationship: has_role CHEBI:25605 ! nucleoside antibiotic [Term] id: CHEBI:26421 name: pyridines namespace: chebi_ontology def: "Any organonitrogen heterocyclic compound based on a pyridine skeleton and its substituted derivatives." [] subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26432 name: pyrimidine nucleobase namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine bases" RELATED [ChEBI] synonym: "pyrimidine nucleobase" EXACT [ChEBI] synonym: "pyrimidine nucleobases" RELATED [ChEBI] is_a: CHEBI:18282 ! nucleobase is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:26438 name: pyrimidine nucleoside monophosphate namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine nucleoside monophosphates" RELATED [ChEBI] is_a: CHEBI:17188 ! nucleoside 5'-monophosphate [Term] id: CHEBI:26439 name: pyrimidine nucleoside triphosphate namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine nucleoside triphosphates" RELATED [ChEBI] is_a: CHEBI:17326 ! nucleoside triphosphate [Term] id: CHEBI:26440 name: pyrimidine nucleoside namespace: chebi_ontology subset: 3_STAR synonym: "N-D-Ribosylpyrimidine" RELATED [KEGG_COMPOUND] synonym: "pyrimidine nucleosides" RELATED [ChEBI] xref: KEGG:C03169 is_a: CHEBI:33838 ! nucleoside is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:26441 name: pyrimidine nucleotide namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine nucleotides" RELATED [ChEBI] is_a: CHEBI:36976 ! nucleotide is_a: CHEBI:39447 ! pyrimidines [Term] id: CHEBI:26443 name: pyrimidine ribonucleoside monophosphate namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine ribonucleoside monophosphates" RELATED [ChEBI] is_a: CHEBI:26438 ! pyrimidine nucleoside monophosphate is_a: CHEBI:26558 ! ribonucleoside monophosphate [Term] id: CHEBI:26444 name: pyrimidine ribonucleoside triphosphate namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine ribonucleoside triphosphates" RELATED [ChEBI] is_a: CHEBI:17972 ! ribonucleoside triphosphate is_a: CHEBI:26439 ! pyrimidine nucleoside triphosphate [Term] id: CHEBI:26446 name: pyrimidine ribonucleotide namespace: chebi_ontology subset: 3_STAR synonym: "pyrimidine ribonucleotides" RELATED [ChEBI] is_a: CHEBI:26441 ! pyrimidine nucleotide is_a: CHEBI:26561 ! ribonucleotide [Term] id: CHEBI:26455 name: pyrroles namespace: chebi_ontology def: "An azole that includes only one N atom and no other heteroatom as a part of the aromatic skeleton." [] subset: 3_STAR is_a: CHEBI:68452 ! azole [Term] id: CHEBI:26463 name: pyruvate family amino acid namespace: chebi_ontology def: "An L-alpha-amino acid which is biosynthesised from pyruvate (i.e. alanine, valine, and leucine). A closed class." [] subset: 3_STAR synonym: "pyruvate family amino acids" RELATED [ChEBI] is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:83813 ! proteinogenic amino acid [Term] id: CHEBI:26469 name: quaternary nitrogen compound namespace: chebi_ontology def: "A nitrogen molecular entity that is electronically neutral but which contains a quaternary nitrogen." [] subset: 3_STAR is_a: CHEBI:35352 ! organonitrogen compound relationship: has_part CHEBI:35267 ! quaternary ammonium ion [Term] id: CHEBI:26512 name: quinolinemonocarboxylic acid namespace: chebi_ontology def: "Any aromatic carboxylic acid that contains a quinoline moiety that is substituted by one carboxy substituent." [] subset: 3_STAR synonym: "quinolinemonocarboxylic acids" RELATED [ChEBI] is_a: CHEBI:26513 ! quinolines is_a: CHEBI:33859 ! aromatic carboxylic acid relationship: is_conjugate_acid_of CHEBI:38773 ! quinolinemonocarboxylate [Term] id: CHEBI:26513 name: quinolines namespace: chebi_ontology def: "A class of aromatic heterocyclic compounds each of which contains a benzene ring ortho fused to carbons 2 and 3 of a pyridine ring." [] subset: 3_STAR is_a: CHEBI:33659 ! organic aromatic compound is_a: CHEBI:38101 ! organonitrogen heterocyclic compound [Term] id: CHEBI:26519 name: radical namespace: chebi_ontology def: "A molecular entity possessing an unpaired electron." [] subset: 3_STAR synonym: "free radical" RELATED [ChEBI] synonym: "freies Radikal" RELATED [ChEBI] synonym: "radical" EXACT IUPAC_NAME [IUPAC] synonym: "radical libre" RELATED [ChEBI] synonym: "radicales libres" RELATED [ChEBI] synonym: "radicals" RELATED [IUPAC] synonym: "Radikal" RELATED [ChEBI] synonym: "Radikale" RELATED [ChEBI] is_a: CHEBI:23367 ! molecular entity [Term] id: CHEBI:26523 name: reactive oxygen species namespace: chebi_ontology def: "Molecules or ions formed by the incomplete one-electron reduction of oxygen. They contribute to the microbicidal activity of phagocytes, regulation of signal transduction and gene expression, and the oxidative damage to biopolymers." [] subset: 3_STAR synonym: "ROS" RELATED [ChEBI] xref: Wikipedia:Reactive_oxygen_species is_a: CHEBI:25806 ! oxygen molecular entity [Term] id: CHEBI:26546 name: rhamnose namespace: chebi_ontology def: "A deoxymannose sugar that is the 6-deoxy derivative of hexose." [] subset: 3_STAR synonym: "C6H12O5" RELATED FORMULA [ChEBI] synonym: "ramnose" RELATED [ChEBI] synonym: "rhamnose" EXACT [UniProt] xref: PMID:24211429 "Europe PMC" xref: PMID:24831810 "Europe PMC" is_a: CHEBI:33983 ! deoxymannose relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76969 ! bacterial metabolite [Term] id: CHEBI:26558 name: ribonucleoside monophosphate namespace: chebi_ontology subset: 3_STAR synonym: "ribonucleoside monophosphates" RELATED [ChEBI] is_a: CHEBI:17188 ! nucleoside 5'-monophosphate relationship: is_conjugate_acid_of CHEBI:63165 ! ribonucleoside monophosphate oxoanion [Term] id: CHEBI:26561 name: ribonucleotide namespace: chebi_ontology subset: 3_STAR synonym: "ribonucleotides" RELATED [ChEBI] is_a: CHEBI:26562 ! ribose phosphate is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:26562 name: ribose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "ribose phosphate" EXACT [ChEBI] synonym: "ribose phosphates" RELATED [ChEBI] is_a: CHEBI:25900 ! aldopentose phosphate [Term] id: CHEBI:26580 name: rifamycins namespace: chebi_ontology subset: 3_STAR synonym: "rifamycin" RELATED [ChEBI] xref: Wikipedia:Rifamycin is_a: CHEBI:22565 ! ansamycin is_a: CHEBI:39270 ! naphthofuran [Term] id: CHEBI:26607 name: saturated fatty acid namespace: chebi_ontology def: "Any fatty acid containing no carbon to carbon multiple bonds. Known to produce adverse biological effects when ingested to excess." [] subset: 3_STAR synonym: "saturated fatty acid" EXACT [ChEBI] synonym: "saturated fatty acids" RELATED [ChEBI] synonym: "SFA" RELATED [ChEBI] synonym: "SFAs" RELATED [ChEBI] xref: PMID:16492686 "Europe PMC" xref: PMID:19763019 "Europe PMC" xref: PMID:20237329 "Europe PMC" is_a: CHEBI:35366 ! fatty acid [Term] id: CHEBI:26626 name: selenites namespace: chebi_ontology def: "Salts and esters of selenous acid." [] subset: 3_STAR is_a: CHEBI:26628 ! selenium molecular entity relationship: has_functional_parent CHEBI:26642 ! selenous acid [Term] id: CHEBI:26628 name: selenium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "selenium molecular entities" RELATED [ChEBI] synonym: "selenium molecular entity" EXACT [ChEBI] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:27568 ! selenium atom [Term] id: CHEBI:26642 name: selenous acid namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "128.97408" RELATED MASS [ChEBI] synonym: "129.917" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "[SeO(OH)2]" RELATED [IUPAC] synonym: "dihydroxidooxidoselenium" EXACT IUPAC_NAME [IUPAC] synonym: "H2O3Se" RELATED FORMULA [ChEBI] synonym: "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)" RELATED InChI [ChEBI] synonym: "MCAHWIHFGHIESP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "O[Se](O)=O" RELATED SMILES [ChEBI] synonym: "selenige Saeure" RELATED [ChEBI] synonym: "selenious acid" RELATED [ChemIDplus] synonym: "selenous acid" EXACT [UniProt] synonym: "selenous acid" EXACT [ChEBI] synonym: "selenous acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:7783-00-8 "ChemIDplus" xref: Gmelin:25856 "Gmelin" is_a: CHEBI:33489 ! selenium oxoacid relationship: is_conjugate_acid_of CHEBI:29924 ! hydrogenselenite [Term] id: CHEBI:26643 name: aldehydic acid namespace: chebi_ontology def: "A monocarboxylic acid derived from any dicarboxylic acid that has a retained name by the formal reduction of one of the carboxy groups to a formyl group. The resulting structure, also known as a semialdehyde, may be named by replacing the ending '...ic acid' of the retained name of the dicarboxylic acid by the ending '...aldehydic acid'. Aldehydic acids therefore contain one carboxy group and one aldehyde group." [] subset: 3_STAR synonym: "aldehydic acids" RELATED [ChEBI] synonym: "semi-aldehyde" RELATED [ChEBI] synonym: "semi-aldehydes" RELATED [ChEBI] synonym: "Semialdehyd" RELATED [ChEBI] synonym: "semialdehyde" RELATED [ChEBI] synonym: "semialdehydes" RELATED [ChEBI] is_a: CHEBI:17478 ! aldehyde is_a: CHEBI:25384 ! monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:71944 ! aldehydic acid anion [Term] id: CHEBI:26649 name: serine derivative namespace: chebi_ontology def: "An amino acid derivative resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of serine by a heteroatom. The definition normally excludes peptides containing serine residues." [] subset: 3_STAR synonym: "serine derivatives" RELATED [ChEBI] is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:17822 ! serine [Term] id: CHEBI:26650 name: serine family amino acid namespace: chebi_ontology def: "An L-alpha-amino acid which is biosynthesised from 3-phosphoglycerate (i.e. serine, glycine, cysteine and homocysteine). A closed class." [] subset: 3_STAR synonym: "3-phosphoglycerate family amino acid" RELATED [ChEBI] synonym: "3-phosphoglycerate family amino acids" RELATED [ChEBI] synonym: "serine family amino acids" RELATED [ChEBI] xref: PMID:20709681 "Europe PMC" is_a: CHEBI:15705 ! L-alpha-amino acid is_a: CHEBI:83813 ! proteinogenic amino acid [Term] id: CHEBI:26666 name: short-chain fatty acid namespace: chebi_ontology def: "An aliphatic monocarboxylic acid with a chain length of less than C6. If any non-hydrocarbon substituent is present, the compound is not normally regarded as a short-chain fatty acid." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "30.011" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "CH2OR" RELATED FORMULA [ChEBI] synonym: "OC([*])=O" RELATED SMILES [ChEBI] synonym: "SCFA" RELATED [ChEBI] synonym: "SCFAs" RELATED [ChEBI] synonym: "short-chain fatty acids" RELATED [ChEBI] xref: PMID:16633129 "Europe PMC" xref: PMID:16870803 "Europe PMC" xref: PMID:18203540 "Europe PMC" xref: PMID:20148677 "Europe PMC" is_a: CHEBI:35366 ! fatty acid relationship: is_conjugate_acid_of CHEBI:58951 ! short-chain fatty acid anion [Term] id: CHEBI:26667 name: sialic acid namespace: chebi_ontology def: "Any of the N-acylneuraminic acids and their esters and other derivatives of the alcoholic hydroxy groups." [] subset: 3_STAR synonym: "acide sialique" RELATED [ChEBI] synonym: "acides sialique" RELATED [ChEBI] synonym: "sialic acids" RELATED [ChEBI] synonym: "Sialsaeure" RELATED [ChEBI] synonym: "Sialsaeuren" RELATED [ChEBI] is_a: CHEBI:25508 ! neuraminic acids relationship: is_conjugate_acid_of CHEBI:62944 ! sialic acid anion [Term] id: CHEBI:26672 name: siderophore namespace: chebi_ontology def: "Any of low-molecular-mass iron(III)-chelating compounds produced by microorganisms for the purpose of the transport and sequestration of iron." [] subset: 3_STAR synonym: "ferrioxamine" RELATED [ChEBI] synonym: "ferrioxamines" RELATED [ChEBI] synonym: "ironophore" RELATED [ChEBI] synonym: "siderochrome" RELATED [ChEBI] synonym: "siderochromes" RELATED [ChEBI] synonym: "siderophore" EXACT IUPAC_NAME [IUPAC] synonym: "siderophores" RELATED [ChEBI] is_a: CHEBI:23357 ! cofactor is_a: CHEBI:24028 ! iron(3+) chelator is_a: CHEBI:24874 ! iron ionophore [Term] id: CHEBI:26706 name: sn-glycerol 3-phosphates namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:26707 ! glycerol phosphate [Term] id: CHEBI:26707 name: glycerol phosphate namespace: chebi_ontology subset: 1_STAR synonym: "glycerol phosphates" RELATED [ChEBI] is_a: CHEBI:22297 ! alditol phosphate relationship: has_functional_parent CHEBI:17754 ! glycerol [Term] id: CHEBI:26708 name: sodium atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "11Na" RELATED [IUPAC] synonym: "22.98977" RELATED MASS [ChEBI] synonym: "22.990" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "[Na]" RELATED SMILES [ChEBI] synonym: "InChI=1S/Na" RELATED InChI [ChEBI] synonym: "KEAYESYHFKHZAL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Na" RELATED [IUPAC] synonym: "Na" RELATED FORMULA [ChEBI] synonym: "Natrium" RELATED [ChemIDplus] synonym: "natrium" RELATED [IUPAC] synonym: "sodio" RELATED [ChemIDplus] synonym: "sodium" EXACT IUPAC_NAME [IUPAC] synonym: "sodium" RELATED [ChEBI] xref: CAS:7440-23-5 "ChemIDplus" xref: Gmelin:16221 "Gmelin" xref: KEGG:C01330 "ChEBI" xref: WebElements:Na is_a: CHEBI:22314 ! alkali metal atom relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite [Term] id: CHEBI:26710 name: sodium chloride namespace: chebi_ontology def: "An inorganic chloride salt having sodium(1+) as the counterion." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "57.959" RELATED MONOISOTOPIC_MASS [NIST_Chemistry_WebBook] synonym: "58.44247" RELATED MASS [ChEBI] synonym: "[Na+].[Cl-]" RELATED SMILES [ChEBI] synonym: "chlorure de sodium" RELATED [ChEBI] synonym: "ClNa" RELATED FORMULA [NIST_Chemistry_WebBook] synonym: "cloruro sodico" RELATED [ChEBI] synonym: "common salt" RELATED [ChemIDplus] synonym: "FAPWRFPIFSIZLT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "halite" RELATED [NIST_Chemistry_WebBook] synonym: "InChI=1S/ClH.Na/h1H;/q;+1/p-1" RELATED InChI [ChEBI] synonym: "Kochsalz" RELATED [ChEBI] synonym: "NaCl" RELATED [IUPAC] synonym: "natrii chloridum" RELATED [ChEBI] synonym: "Natriumchlorid" RELATED [NIST_Chemistry_WebBook] synonym: "rock salt" RELATED [ChemIDplus] synonym: "salt" RELATED [ChemIDplus] synonym: "sodium chloride" EXACT [ChEBI] synonym: "sodium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "table salt" RELATED [ChemIDplus] xref: Beilstein:3534976 "Beilstein" xref: CAS:7647-14-5 "KEGG COMPOUND" xref: colombos:NaCl xref: Gmelin:13673 "Gmelin" xref: KEGG:C13563 xref: KEGG:D02056 xref: MetaCyc:NACL xref: Reaxys:3534976 "Reaxys" xref: Wikipedia:Sodium_Chloride is_a: CHEBI:36093 ! inorganic chloride is_a: CHEBI:38702 ! inorganic sodium salt [Term] id: CHEBI:26712 name: sodium molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "sodium compounds" RELATED [ChEBI] synonym: "sodium molecular entities" RELATED [ChEBI] is_a: CHEBI:33296 ! alkali metal molecular entity relationship: has_part CHEBI:26708 ! sodium atom [Term] id: CHEBI:26714 name: sodium salt namespace: chebi_ontology def: "Any alkali metal salt having sodium(1+) as the cation." [] subset: 3_STAR synonym: "Natriumsalz" RELATED [ChEBI] synonym: "Natriumsalze" RELATED [ChEBI] synonym: "sodium salts" RELATED [ChEBI] is_a: CHEBI:26712 ! sodium molecular entity is_a: CHEBI:35479 ! alkali metal salt relationship: has_part CHEBI:29101 ! sodium(1+) [Term] id: CHEBI:2676 name: amoxicillin namespace: chebi_ontology alt_id: CHEBI:133770 def: "A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-(4-hydroxyphenyl)acetamido group." [] subset: 3_STAR synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "365.105" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "365.40400" RELATED MASS [ChEBI] synonym: "6-(p-hydroxy-alpha-aminophenylacetamido)penicillanic acid" RELATED [ChemIDplus] synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" RELATED SMILES [ChEBI] synonym: "alpha-amino-p-hydroxybenzylpenicillin" RELATED [ChemIDplus] synonym: "Amolin" RELATED BRAND_NAME [DrugBank] synonym: "Amopenixin" RELATED BRAND_NAME [DrugBank] synonym: "amoxicilina" RELATED INN [ChemIDplus] synonym: "Amoxicillin" EXACT [KEGG_COMPOUND] synonym: "amoxicillin" RELATED INN [KEGG_DRUG] synonym: "Amoxicillin anhydrous" RELATED [KEGG_COMPOUND] synonym: "amoxicilline" RELATED INN [ChemIDplus] synonym: "amoxicillinum" RELATED INN [ChemIDplus] synonym: "amoxycilin" RELATED [ChEBI] synonym: "amoxycillin" RELATED [ChemIDplus] synonym: "AMPC" RELATED BRAND_NAME [DrugBank] synonym: "AX" RELATED [ChEBI] synonym: "C16H19N3O5S" RELATED FORMULA [ChEBI] synonym: "Clamoxyl" RELATED BRAND_NAME [ChemIDplus] synonym: "InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI] synonym: "LSQZJLSUYDQPKJ-NJBDSQKTSA-N" RELATED InChIKey [ChEBI] synonym: "Moxal" RELATED BRAND_NAME [DrugBank] synonym: "p-hydroxyampicillin" RELATED [ChemIDplus] xref: Beilstein:4274654 "Beilstein" xref: CAS:26787-78-0 "KEGG COMPOUND" xref: colombos:AMOXICILLIN xref: Drug_Central:192 "DrugCentral" xref: DrugBank:DB01060 xref: HMDB:HMDB15193 xref: KEGG:C06827 xref: KEGG:D07452 xref: LINCS:LSM-5654 xref: Patent:DE1942693 xref: Patent:GB1241844 xref: Patent:GB978178 xref: Patent:US3192198 xref: PMID:10930630 "Europe PMC" xref: PMID:11431418 "Europe PMC" xref: PMID:11906332 "Europe PMC" xref: PMID:12569987 "Europe PMC" xref: PMID:12833570 "Europe PMC" xref: PMID:12850488 "Europe PMC" xref: PMID:16033609 "Europe PMC" xref: PMID:2083978 "Europe PMC" xref: PMID:24595455 "Europe PMC" xref: PMID:24631718 "Europe PMC" xref: PMID:24759068 "Europe PMC" xref: PMID:25998949 "Europe PMC" xref: PMID:27731424 "Europe PMC" xref: Reaxys:4274654 "Reaxys" xref: Wikipedia:Amoxicillin is_a: CHEBI:88187 ! penicillin allergen relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:51256 ! amoxicillin(1-) [Term] id: CHEBI:26764 name: steroid hormone namespace: chebi_ontology def: "Any steroid that acts as hormone." [] subset: 3_STAR synonym: "hormona esteroide" RELATED [ChEBI] synonym: "hormonas esteroideas" RELATED [ChEBI] synonym: "hormone steroide" RELATED [ChEBI] synonym: "hormones steroides" RELATED [ChEBI] synonym: "steroid hormones" RELATED [ChEBI] synonym: "Steroidhormon" RELATED [ChEBI] synonym: "Steroidhormone" RELATED [ChEBI] is_a: CHEBI:35341 ! steroid relationship: has_role CHEBI:24621 ! hormone [Term] id: CHEBI:26788 name: streptomycins namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:22479 ! amino cyclitol glycoside is_a: CHEBI:22507 ! aminoglycoside antibiotic [Term] id: CHEBI:26806 name: succinate namespace: chebi_ontology def: "A dicarboxylic acid anion obtained by deprotonation of at least one of the carboxy groups of succinic acid." [] subset: 3_STAR synonym: "succinate anion" RELATED [ChEBI] synonym: "succinates" RELATED [ChEBI] synonym: "succinic acid anion" RELATED [ChEBI] xref: colombos:SUCCINATE is_a: CHEBI:35693 ! dicarboxylic acid anion [Term] id: CHEBI:26816 name: carbohydrate phosphate namespace: chebi_ontology subset: 3_STAR synonym: "carbohydrate phosphates" RELATED [ChEBI] is_a: CHEBI:25703 ! organic phosphate is_a: CHEBI:37734 ! phosphoric ester is_a: CHEBI:63299 ! carbohydrate derivative [Term] id: CHEBI:26820 name: sulfates namespace: chebi_ontology def: "Salts and esters of sulfuric acid" [] subset: 3_STAR synonym: "sulfates" EXACT [ChEBI] synonym: "sulfuric acid derivative" RELATED [ChEBI] synonym: "sulphates" RELATED [ChEBI] is_a: CHEBI:37826 ! sulfuric acid derivative [Term] id: CHEBI:26830 name: sulfonium compound namespace: chebi_ontology subset: 1_STAR synonym: "sulfonium compounds" RELATED [ChEBI] is_a: CHEBI:26835 ! sulfur molecular entity [Term] id: CHEBI:26833 name: sulfur atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "16S" RELATED [IUPAC] synonym: "31.972" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "32.06600" RELATED MASS [ChEBI] synonym: "[S]" RELATED SMILES [ChEBI] synonym: "azufre" RELATED [ChEBI] synonym: "Elemental sulfur" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/S" RELATED InChI [ChEBI] synonym: "NINIDFKCEFEMDL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "S" RELATED [KEGG_COMPOUND] synonym: "S" RELATED FORMULA [ChEBI] synonym: "S" RELATED [IUPAC] synonym: "Schwefel" RELATED [ChEBI] synonym: "soufre" RELATED [ChEBI] synonym: "sulfur" EXACT IUPAC_NAME [IUPAC] synonym: "sulfur" RELATED [ChEBI] synonym: "sulfur" RELATED [UniProt] synonym: "sulphur" RELATED [ChEBI] synonym: "theion" RELATED [IUPAC] xref: CAS:7704-34-9 "ChemIDplus" xref: KEGG:C00087 xref: KEGG:D06527 xref: WebElements:S is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33303 ! chalcogen relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:26834 name: sulfur-containing amino acid namespace: chebi_ontology subset: 3_STAR synonym: "sulfur-containing amino acids" RELATED [ChEBI] is_a: CHEBI:33576 ! sulfur-containing carboxylic acid is_a: CHEBI:33709 ! amino acid relationship: is_conjugate_acid_of CHEBI:63470 ! sulfur-containing amino-acid anion [Term] id: CHEBI:26835 name: sulfur molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "sulfur molecular entities" RELATED [ChEBI] synonym: "sulfur molecular entity" EXACT [ChEBI] is_a: CHEBI:33304 ! chalcogen molecular entity relationship: has_part CHEBI:26833 ! sulfur atom [Term] id: CHEBI:26836 name: sulfuric acid namespace: chebi_ontology def: "A sulfur oxoacid that consits of two oxo and two hydroxy groups joined covalently to a central sulfur atom." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "97.967" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "98.07948" RELATED MASS [ChEBI] synonym: "[H]OS(=O)(=O)O[H]" RELATED SMILES [ChEBI] synonym: "[S(OH)2O2]" RELATED [MolBase] synonym: "[SO2(OH)2]" RELATED [IUPAC] synonym: "Acide sulfurique" RELATED [ChemIDplus] synonym: "Acido sulfurico" RELATED [ChemIDplus] synonym: "Acidum sulfuricum" RELATED [ChemIDplus] synonym: "dihydrogen tetraoxosulfate" EXACT IUPAC_NAME [IUPAC] synonym: "dihydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC] synonym: "H2O4S" RELATED FORMULA [ChEBI] synonym: "H2SO4" RELATED [IUPAC] synonym: "hydrogen tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogen tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)" RELATED InChI [ChEBI] synonym: "QAOWNCQODCNURD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Schwefelsaeureloesungen" RELATED [ChemIDplus] synonym: "Sulfuric acid" EXACT [KEGG_COMPOUND] synonym: "sulfuric acid" EXACT IUPAC_NAME [IUPAC] synonym: "sulfuric acid" EXACT [ChEBI] synonym: "sulphuric acid" RELATED [MolBase] synonym: "tetraoxosulfuric acid" EXACT IUPAC_NAME [IUPAC] xref: CAS:7664-93-9 "KEGG COMPOUND" xref: Gmelin:2122 "Gmelin" xref: KEGG:C00059 xref: KEGG:D05963 xref: KNApSAcK:C00007530 xref: MolBase:4 xref: PMID:13568755 "Europe PMC" xref: PMID:16122922 "Europe PMC" xref: PMID:19397353 "Europe PMC" xref: PMID:22047659 "Europe PMC" xref: PMID:22136045 "Europe PMC" xref: PMID:22204399 "Europe PMC" xref: PMID:22267186 "Europe PMC" xref: PMID:22296037 "Europe PMC" xref: PMID:22364556 "Europe PMC" xref: PMID:22435616 "Europe PMC" xref: Reaxys:2037554 "Reaxys" xref: Wikipedia:Sulfuric_acid is_a: CHEBI:33402 ! sulfur oxoacid relationship: has_role CHEBI:35223 ! catalyst relationship: is_conjugate_acid_of CHEBI:45696 ! hydrogensulfate [Term] id: CHEBI:26848 name: tannin namespace: chebi_ontology def: "Any of a group of astringent polyphenolic vegetable principles or compounds, chiefly complex glucosides of catechol and pyrogallol." [] subset: 3_STAR synonym: "tannins" RELATED [ChEBI] xref: colombos:TANNINE xref: Wikipedia:Tannin is_a: CHEBI:26195 ! polyphenol relationship: has_role CHEBI:74783 ! astringent [Term] id: CHEBI:26849 name: tartaric acid namespace: chebi_ontology subset: 3_STAR synonym: "(2R,3R)-rel-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus] synonym: "(2RS,3RS)-tartaric acid" RELATED [ChemIDplus] synonym: "(R*,R*)-(+-)-2,3-dihydroxybutanedioic acid" RELATED [NIST_Chemistry_WebBook] synonym: "(R*,R*)-2,3-dihydroxybutanedioic acid" RELATED [ChemIDplus] synonym: "0" RELATED CHARGE [ChEBI] synonym: "150.08684" RELATED MASS [ChEBI] synonym: "acide tartrique" RELATED [ChEBI] synonym: "acido tartarico" RELATED [ChEBI] synonym: "C4H6O6" RELATED FORMULA [ChEBI] synonym: "DL-tartaric acid" RELATED [ChemIDplus] synonym: "dl-tartaric acid" RELATED [NIST_Chemistry_WebBook] synonym: "para-Weinsaeure" RELATED [ChEBI] synonym: "paratartaric acid" RELATED [NIST_Chemistry_WebBook] synonym: "racemic acid" RELATED [ChemIDplus] synonym: "racemic tartaric acid" RELATED [ChemIDplus] synonym: "racemische Weinsaeure" RELATED [ChEBI] synonym: "rel-(2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "resolvable tartaric acid" RELATED [NIST_Chemistry_WebBook] synonym: "Traubensaeure" RELATED [ChemIDplus] synonym: "uvic acid" RELATED [ChemIDplus] synonym: "Vogesensaeure" RELATED [ChEBI] xref: Beilstein:1725148 "Beilstein" xref: Beilstein:6270431 "Beilstein" xref: CAS:133-37-9 "NIST Chemistry WebBook" xref: Gmelin:82691 "Gmelin" xref: PMID:24507823 "Europe PMC" xref: PMID:24556732 "Europe PMC" xref: YMDB:YMDB01788 is_a: CHEBI:15674 ! 2,3-dihydroxybutanedioic acid relationship: is_conjugate_acid_of CHEBI:35397 ! tartrate(1-) [Term] id: CHEBI:26873 name: terpenoid namespace: chebi_ontology def: "Any isoprenoid that is a natural product or related compound formally derived from isoprene units. Terpenoids may contain oxygen in various functional groups. This class is subdivided according to the number of carbon atoms in the parent terpene. The skeleton of terpenoids may differ from strict additivity of isoprene units by the loss or shift of a fragment, generally a methyl group." [] subset: 3_STAR synonym: "Terpenoid" EXACT [ChEBI] synonym: "terpenoide" RELATED [IUPAC] synonym: "terpenoides" RELATED [IUPAC] synonym: "terpenoids" EXACT IUPAC_NAME [IUPAC] xref: Wikipedia:Terpenoid is_a: CHEBI:24913 ! isoprenoid relationship: has_parent_hydride CHEBI:35186 ! terpene [Term] id: CHEBI:26895 name: tetracyclines namespace: chebi_ontology def: "A subclass of polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups." [] subset: 3_STAR is_a: CHEBI:26188 ! polyketide relationship: has_parent_hydride CHEBI:32600 ! tetracene relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:26912 name: oxolanes namespace: chebi_ontology def: "Any oxacycle having an oxolane (tetrahydrofuran) skeleton." [] subset: 3_STAR is_a: CHEBI:25693 ! organic heteromonocyclic compound is_a: CHEBI:38104 ! oxacycle [Term] id: CHEBI:26933 name: tetraric acid namespace: chebi_ontology subset: 3_STAR synonym: "tetraric acids" RELATED [ChEBI] is_a: CHEBI:22290 ! aldaric acid is_a: CHEBI:66873 ! C4-dicarboxylic acid [Term] id: CHEBI:26948 name: thiamine namespace: chebi_ontology subset: 3_STAR synonym: "thiamines" RELATED [ChEBI] is_a: CHEBI:38338 ! aminopyrimidine is_a: CHEBI:38418 ! 1,3-thiazole relationship: has_role CHEBI:75769 ! B vitamin [Term] id: CHEBI:26959 name: thiocarboxylic ester namespace: chebi_ontology def: "An ester in which one or both oxygens of an ester group have been replaced by divalent sulfur." [] subset: 3_STAR synonym: "thiocarboxylic esters" RELATED [ChEBI] is_a: CHEBI:33261 ! organosulfur compound is_a: CHEBI:35701 ! ester [Term] id: CHEBI:26977 name: thiosulfate namespace: chebi_ontology subset: 1_STAR synonym: "thiosulfates" RELATED [ChEBI] synonym: "thiosulphate" RELATED [ChEBI] xref: UM-BBD_compID:c0570 "ChEBI" is_a: CHEBI:37827 ! thiosulfuric acid derivative [Term] id: CHEBI:26979 name: organic heterotricyclic compound namespace: chebi_ontology def: "An organic tricyclic compound in which at least one of the rings of the tricyclic skeleton contains one or more heteroatoms." [] subset: 3_STAR synonym: "heterotricyclic compounds" RELATED [ChEBI] synonym: "organic heterotricyclic compounds" RELATED [ChEBI] is_a: CHEBI:36688 ! heterotricyclic compound is_a: CHEBI:38166 ! organic heteropolycyclic compound is_a: CHEBI:51959 ! organic tricyclic compound property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:26986 name: threonine namespace: chebi_ontology def: "An alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 1-hydroxyethyl group." [] subset: 3_STAR synonym: "C4H9NO3" RELATED FORMULA [ChEBI] synonym: "Threonin" RELATED [ChEBI] synonym: "threonine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:8204750 "Beilstein" xref: CAS:80-68-2 "NIST Chemistry WebBook" xref: PMID:11379295 "Europe PMC" xref: PMID:15221503 "Europe PMC" xref: PMID:22264337 "Europe PMC" xref: Wikipedia:Threonine is_a: CHEBI:38263 ! 2-amino-3-hydroxybutanoic acid relationship: has_part CHEBI:50341 ! 1-hydroxyethyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32832 ! threoninate relationship: is_conjugate_base_of CHEBI:32833 ! threoninium [Term] id: CHEBI:26987 name: threonine derivative namespace: chebi_ontology def: "An amino acid derivative resulting from reaction of threonine at the amino group or the carboxy group, or from the replacement of any hydrogen of threonine by a heteroatom. The definition normally excludes peptides containing threonine residues." [] subset: 3_STAR synonym: "threonine derivatives" RELATED [ChEBI] is_a: CHEBI:83821 ! amino acid derivative relationship: has_functional_parent CHEBI:26986 ! threonine [Term] id: CHEBI:27024 name: toluenes namespace: chebi_ontology def: "Any member of the class of benzenes that is a substituted benzene in which the substituents include one (and only one) methyl group." [] subset: 3_STAR is_a: CHEBI:22712 ! benzenes [Term] id: CHEBI:27026 name: toxin namespace: chebi_ontology def: "Poisonous substance produced by a biological organism such as a microbe, animal or plant." [] subset: 3_STAR synonym: "toxin" EXACT IUPAC_NAME [IUPAC] synonym: "toxins" RELATED [ChEBI] xref: Wikipedia:Toxin is_a: CHEBI:25212 ! metabolite is_a: CHEBI:64909 ! poison [Term] id: CHEBI:27027 name: micronutrient namespace: chebi_ontology subset: 1_STAR synonym: "micronutrients" RELATED [ChEBI] synonym: "trace elements" RELATED [ChEBI] is_a: CHEBI:33284 ! nutrient [Term] id: CHEBI:27081 name: transition element atom namespace: chebi_ontology def: "An element whose atom has an incomplete d sub-shell, or which can give rise to cations with an incomplete d sub-shell." [] subset: 3_STAR synonym: "metal de transicion" RELATED [ChEBI] synonym: "metal de transition" RELATED [ChEBI] synonym: "metales de transicion" RELATED [ChEBI] synonym: "metaux de transition" RELATED [ChEBI] synonym: "transition element" EXACT IUPAC_NAME [IUPAC] synonym: "transition element" RELATED [ChEBI] synonym: "transition elements" RELATED [ChEBI] synonym: "transition metal" RELATED [ChEBI] synonym: "transition metals" RELATED [ChEBI] synonym: "Uebergangselement" RELATED [ChEBI] synonym: "Uebergangsmetalle" RELATED [ChEBI] is_a: CHEBI:33521 ! metal atom [Term] id: CHEBI:27082 name: trehalose namespace: chebi_ontology def: "A disaccharide formed by a (1<->1)-glycosidic bond between two units of D-glucose." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "342.116" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "342.29650" RELATED MASS [ChEBI] synonym: "C12H22O11" RELATED FORMULA [ChEBI] synonym: "HDTRYLNUVZCQOY-MFAKQEFJSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1" RELATED InChI [ChEBI] synonym: "OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI] is_a: CHEBI:131401 ! hexopyranosyl hexopyranoside [Term] id: CHEBI:27084 name: trehalose phosphate namespace: chebi_ontology subset: 3_STAR synonym: "trehalose phosphates" RELATED [ChEBI] is_a: CHEBI:23843 ! disaccharide phosphate [Term] id: CHEBI:27092 name: tricarboxylic acid trianion namespace: chebi_ontology subset: 3_STAR synonym: "tricarboxylate" RELATED [ChEBI] synonym: "tricarboxylates" RELATED [ChEBI] synonym: "tricarboxylic acid trianions" RELATED [ChEBI] is_a: CHEBI:35753 ! tricarboxylic acid anion is_a: CHEBI:38717 ! carboxylic acid trianion [Term] id: CHEBI:27093 name: tricarboxylic acid namespace: chebi_ontology def: "An oxoacid containing three carboxy groups." [] subset: 3_STAR synonym: "C3H3O6R" RELATED FORMULA [ChEBI] synonym: "Tricarbonsaeure" RELATED [ChEBI] synonym: "tricarboxylic acids" RELATED [ChEBI] synonym: "Trikarbonsaeure" RELATED [ChEBI] xref: Wikipedia:Tricarboxylic_acid is_a: CHEBI:33575 ! carboxylic acid relationship: is_conjugate_acid_of CHEBI:35753 ! tricarboxylic acid anion [Term] id: CHEBI:27114 name: trihydroxy-5beta-cholanic acid namespace: chebi_ontology subset: 3_STAR synonym: "C24H40O5" RELATED FORMULA [ChEBI] synonym: "trihydroxy-5beta-cholanic acids" RELATED [ChEBI] is_a: CHEBI:24663 ! hydroxy-5beta-cholanic acid [Term] id: CHEBI:27136 name: triol namespace: chebi_ontology def: "A chemical compound containing three hydroxy groups." [] subset: 3_STAR synonym: "triols" RELATED [ChEBI] is_a: CHEBI:26191 ! polyol [Term] id: CHEBI:27137 name: triose namespace: chebi_ontology def: "A monosaccharide containing three carbon atoms, which is important in respiration. Only two trioses occur naturally: the aldotriose glyceraldehyde and the ketotriose dihydroxyacetone." [] subset: 3_STAR synonym: "triose" EXACT [ChEBI] synonym: "trioses" RELATED [ChEBI] is_a: CHEBI:35381 ! monosaccharide [Term] id: CHEBI:27150 name: trisaccharide namespace: chebi_ontology subset: 3_STAR synonym: "trisaccharides" RELATED [ChEBI] xref: Wikipedia:Trisaccharide is_a: CHEBI:50699 ! oligosaccharide [Term] id: CHEBI:27153 name: monoatomic trication namespace: chebi_ontology subset: 3_STAR synonym: "+3" RELATED CHARGE [ChEBI] synonym: "0.00000" RELATED MASS [ChEBI] synonym: "[*+3]" RELATED SMILES [ChEBI] synonym: "monoatomic trications" RELATED [ChEBI] synonym: "trivalent inorganic cations" RELATED [ChEBI] is_a: CHEBI:25430 ! monoatomic polycation is_a: CHEBI:64712 ! trivalent inorganic cation [Term] id: CHEBI:27171 name: organic heterobicyclic compound namespace: chebi_ontology subset: 3_STAR synonym: "heterobicyclic compounds" RELATED [ChEBI] synonym: "organic heterobicyclic compounds" RELATED [ChEBI] is_a: CHEBI:33672 ! heterobicyclic compound is_a: CHEBI:38166 ! organic heteropolycyclic compound [Term] id: CHEBI:27175 name: tyramines namespace: chebi_ontology def: "Aralkylamino compounds which contain a tyramine skeleton." [] subset: 3_STAR is_a: CHEBI:33853 ! phenols is_a: CHEBI:64365 ! aralkylamino compound [Term] id: CHEBI:27207 name: univalent carboacyl group namespace: chebi_ontology def: "A univalent carboacyl group is a group formed by loss of OH from the carboxy group of a carboxylic acid." [] subset: 3_STAR synonym: "univalent acyl group" RELATED [ChEBI] synonym: "univalent carboacyl groups" RELATED [ChEBI] synonym: "univalent carboxylic acyl groups" RELATED [ChEBI] is_a: CHEBI:37838 ! carboacyl group [Term] id: CHEBI:27232 name: uridine 5'-phosphate namespace: chebi_ontology subset: 3_STAR synonym: "uridine 5'-phosphates" RELATED [ChEBI] is_a: CHEBI:27237 ! uridine phosphate [Term] id: CHEBI:27237 name: uridine phosphate namespace: chebi_ontology subset: 3_STAR synonym: "uridine phosphates" RELATED [ChEBI] is_a: CHEBI:25608 ! nucleoside phosphate is_a: CHEBI:27242 ! uridines [Term] id: CHEBI:27242 name: uridines namespace: chebi_ontology subset: 3_STAR is_a: CHEBI:39446 ! pyrimidine ribonucleosides relationship: has_functional_parent CHEBI:17568 ! uracil [Term] id: CHEBI:27252 name: uronic acid namespace: chebi_ontology def: "A carbohydrate acid formally derived by oxidation to a carboxy group of the terminal -CH2OH group of any aldose or ketose." [] subset: 3_STAR synonym: "uronic acid" EXACT [ChEBI] synonym: "uronic acids" RELATED [ChEBI] is_a: CHEBI:25384 ! monocarboxylic acid is_a: CHEBI:33720 ! carbohydrate acid is_a: CHEBI:35381 ! monosaccharide relationship: is_conjugate_acid_of CHEBI:33549 ! uronate [Term] id: CHEBI:27311 name: volatile oil component namespace: chebi_ontology def: "Any metabolite that is found naturally as a component of a volatile oil." [] subset: 3_STAR synonym: "essential oil component" RELATED [ChEBI] synonym: "essential oil components" RELATED [ChEBI] synonym: "ethereal oil component" RELATED [ChEBI] synonym: "ethereal oil components" RELATED [ChEBI] synonym: "volatile oil components" RELATED [ChEBI] xref: Wikipedia:Essential_oil is_a: CHEBI:25212 ! metabolite [Term] id: CHEBI:27314 name: water-soluble vitamin namespace: chebi_ontology subset: 3_STAR synonym: "wasserloesliche Vitamine" RELATED [ChEBI] synonym: "water-soluble vitamins" RELATED [ChEBI] is_a: CHEBI:33229 ! vitamin [Term] id: CHEBI:27363 name: zinc atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "30Zn" RELATED [IUPAC] synonym: "63.929" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "65.39000" RELATED MASS [ChEBI] synonym: "[Zn]" RELATED SMILES [ChEBI] synonym: "cinc" RELATED [ChEBI] synonym: "HCHKCACWOHOZIP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/Zn" RELATED InChI [ChEBI] synonym: "zinc" EXACT IUPAC_NAME [IUPAC] synonym: "zinc" RELATED [ChEBI] synonym: "zincum" RELATED [ChEBI] synonym: "Zink" RELATED [ChEBI] synonym: "Zn" RELATED [IUPAC] synonym: "Zn" RELATED FORMULA [ChEBI] synonym: "Zn(II)" RELATED [KEGG_COMPOUND] synonym: "Zn2+" RELATED [KEGG_COMPOUND] xref: CAS:7440-66-6 "KEGG COMPOUND" xref: Gmelin:16321 "Gmelin" xref: KEGG:C00038 xref: PDBeChem:ZN xref: WebElements:Zn is_a: CHEBI:33340 ! zinc group element atom relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:27364 name: zinc molecular entity namespace: chebi_ontology subset: 3_STAR synonym: "zinc compounds" RELATED [ChEBI] synonym: "zinc molecular entities" RELATED [ChEBI] is_a: CHEBI:33673 ! zinc group molecular entity relationship: has_part CHEBI:27363 ! zinc atom [Term] id: CHEBI:27365 name: zinc ion namespace: chebi_ontology subset: 3_STAR synonym: "zinc ion" EXACT [ChEBI] synonym: "zinc ions" RELATED [ChEBI] is_a: CHEBI:24867 ! monoatomic ion is_a: CHEBI:37253 ! elemental zinc [Term] id: CHEBI:27369 name: zwitterion namespace: chebi_ontology def: "A neutral compound having formal unit electrical charges of opposite sign on non-adjacent atoms. Sometimes referred to as inner salts, dipolar ions (a misnomer)." [] subset: 3_STAR synonym: "compose zwitterionique" RELATED [IUPAC] synonym: "compuestos zwitterionicos" RELATED [IUPAC] synonym: "zwitterion" EXACT IUPAC_NAME [IUPAC] synonym: "zwitteriones" RELATED [IUPAC] synonym: "zwitterionic compounds" RELATED [IUPAC] synonym: "zwitterions" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:51151 ! dipolar compound [Term] id: CHEBI:27376 name: methanesulfonic acid namespace: chebi_ontology alt_id: CHEBI:6813 def: "An alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is methyl." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "95.988" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "96.10666" RELATED MASS [ChEBI] synonym: "AFVFQIVMOAPDHO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "CH4O3S" RELATED FORMULA [KEGG_COMPOUND] synonym: "CS(O)(=O)=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)" RELATED InChI [ChEBI] synonym: "Methanesulfonic acid" EXACT [KEGG_COMPOUND] synonym: "methanesulfonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Methansulfonsaeure" RELATED [ChEBI] synonym: "methylsulfonic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:1446024 "Beilstein" xref: CAS:75-75-2 "NIST Chemistry WebBook" xref: Gmelin:1681 "Gmelin" xref: KEGG:C11145 xref: MetaCyc:CPD-3746 xref: PMID:24304088 "Europe PMC" xref: PMID:24593036 "Europe PMC" xref: Reaxys:1446024 "Reaxys" xref: Wikipedia:Methanesulfonic_acid is_a: CHEBI:47901 ! alkanesulfonic acid is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:25224 ! methanesulfonate [Term] id: CHEBI:27405 name: streptidine namespace: chebi_ontology alt_id: CHEBI:26781 alt_id: CHEBI:9280 def: "An amino cyclitol that is scyllo-inositol in which the hydroxy groups at positions 1 and 3 are replaced by guanidino groups." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,1'-(2,4,5,6-Tetrahydroxy-1,3-cyclohexylene)diguanidine" RELATED [ChemIDplus] synonym: "1,1'-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC] synonym: "1,3-diguanidino-2,4,5,6-cyclohexanetetrol" RELATED [ChEBI] synonym: "262.139" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "262.26630" RELATED MASS [ChEBI] synonym: "C8H18N6O4" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/t1-,2+,3-,4+,5-,6-" RELATED InChI [ChEBI] synonym: "MSXMXWJPFIDEMT-FAEUDGQSSA-N" RELATED InChIKey [ChEBI] synonym: "N,N'''-[(1R,2s,3S,4R,5r,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl]diguanidine" EXACT IUPAC_NAME [IUPAC] synonym: "N,N'-bis(aminoiminomethyl)streptamine" RELATED [ChEBI] synonym: "N,N'-diamidinostreptamine" RELATED [ChEBI] synonym: "NC(=N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=N)[C@@H]1O" RELATED SMILES [ChEBI] synonym: "Streptamine, N,N'-bis(aminoiminomethyl)-" RELATED [ChemIDplus] synonym: "Streptidine" EXACT [KEGG_COMPOUND] xref: CAS:85-17-6 "KEGG COMPOUND" xref: KEGG:C00837 xref: MetaCyc:CPD-10148 xref: PMID:11642734 "Europe PMC" xref: PMID:15736038 "Europe PMC" xref: PMID:16956741 "Europe PMC" xref: PMID:17011831 "Europe PMC" xref: PMID:17609790 "Europe PMC" xref: PMID:6076630 "Europe PMC" xref: Reaxys:2816623 "Reaxys" is_a: CHEBI:24436 ! guanidines is_a: CHEBI:61689 ! amino cyclitol relationship: has_functional_parent CHEBI:10642 ! scyllo-inositol relationship: has_role CHEBI:25212 ! metabolite [Term] id: CHEBI:27504 name: mitomycin C namespace: chebi_ontology alt_id: CHEBI:25356 alt_id: CHEBI:6953 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "334.128" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "334.32720" RELATED MASS [ChEBI] synonym: "7-Amino-9alpha-methoxymitosane" RELATED [ChemIDplus] synonym: "[(1aS,8S,8aR,8bS)-6-amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate" EXACT IUPAC_NAME [IUPAC] synonym: "[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(N)=C(C)C4=O" RELATED SMILES [ChEBI] synonym: "Ametycine" RELATED [ChemIDplus] synonym: "C15H18N4O5" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1" RELATED InChI [ChEBI] synonym: "Mitocin-C" RELATED [ChemIDplus] synonym: "Mitomycin" RELATED [KEGG_COMPOUND] synonym: "Mitomycin C" EXACT [KEGG_COMPOUND] synonym: "MMC" RELATED [ChemIDplus] synonym: "Mutamycin" RELATED [ChemIDplus] synonym: "NWIBSHFKIJFRCO-WUDYKRTCSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:3570056 "Beilstein" xref: CAS:50-07-7 "KEGG COMPOUND" xref: colombos:MMC xref: Drug_Central:1819 "DrugCentral" xref: DrugBank:DB00305 xref: KEGG:C06681 xref: KEGG:D00208 xref: KNApSAcK:C00018668 xref: LINCS:LSM-6310 xref: Wikipedia:Mitomycin is_a: CHEBI:25357 ! mitomycin relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:35610 ! antineoplastic agent [Term] id: CHEBI:27539 name: isatin namespace: chebi_ontology alt_id: CHEBI:24879 alt_id: CHEBI:43625 alt_id: CHEBI:5978 def: "An indoledione that is the 2,3-diketo derivative of indole." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "147.032" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "147.13080" RELATED MASS [ChEBI] synonym: "1H-indole-2,3-dione" EXACT IUPAC_NAME [IUPAC] synonym: "C8H5NO2" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)" RELATED InChI [ChEBI] synonym: "indole-2,3-dione" RELATED [NIST_Chemistry_WebBook] synonym: "ISATIN" EXACT [PDBeChem] synonym: "Isatin" EXACT [KEGG_COMPOUND] synonym: "isatin" EXACT [UniProt] synonym: "JXDYKVIHCLTXOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "O=C1Nc2ccccc2C1=O" RELATED SMILES [ChEBI] xref: Beilstein:383659 "Beilstein" xref: CAS:91-56-5 "KEGG COMPOUND" xref: colombos:ISTATIN xref: DrugBank:DB02095 xref: Gmelin:165206 "Gmelin" xref: KEGG:C11129 xref: KNApSAcK:C00026981 xref: MetaCyc:ISATIN xref: PDBeChem:ISN xref: PMID:15876476 "Europe PMC" xref: PMID:16236622 "Europe PMC" xref: PMID:1650428 "Europe PMC" xref: PMID:17330218 "Europe PMC" xref: PMID:17447419 "Europe PMC" xref: PMID:19834914 "Europe PMC" xref: PMID:23744416 "Europe PMC" xref: PMID:26846278 "Europe PMC" xref: PMID:9510091 "Europe PMC" xref: Reaxys:383659 "Reaxys" xref: Wikipedia:Isatin is_a: CHEBI:24793 ! indoledione relationship: has_role CHEBI:38623 ! EC 1.4.3.4 (monoamine oxidase) inhibitor relationship: has_role CHEBI:76924 ! plant metabolite [Term] id: CHEBI:27563 name: arsenic atom namespace: chebi_ontology alt_id: CHEBI:22630 alt_id: CHEBI:2845 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "33As" RELATED [IUPAC] synonym: "74.92160" RELATED MASS [ChEBI] synonym: "74.922" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "[As]" RELATED SMILES [ChEBI] synonym: "Arsen" RELATED [ChemIDplus] synonym: "Arsenic" RELATED [KEGG_COMPOUND] synonym: "arsenic" EXACT IUPAC_NAME [IUPAC] synonym: "arsenic" RELATED [ChEBI] synonym: "arsenico" RELATED [ChEBI] synonym: "arsenicum" RELATED [ChEBI] synonym: "As" RELATED [KEGG_COMPOUND] synonym: "As" RELATED FORMULA [ChEBI] synonym: "InChI=1S/As" RELATED InChI [ChEBI] synonym: "RQNWIZPPADIBDY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:7440-38-2 "KEGG COMPOUND" xref: KEGG:C06269 xref: WebElements:As is_a: CHEBI:137980 ! metalloid atom is_a: CHEBI:33300 ! pnictogen relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:27568 name: selenium atom namespace: chebi_ontology alt_id: CHEBI:26627 alt_id: CHEBI:9091 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "34Se" RELATED [IUPAC] synonym: "78.96000" RELATED MASS [ChEBI] synonym: "79.917" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "[Se]" RELATED SMILES [ChEBI] synonym: "BUGBHKTXTAQXES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/Se" RELATED InChI [ChEBI] synonym: "Se" RELATED FORMULA [KEGG_COMPOUND] synonym: "Se" RELATED [IUPAC] synonym: "Selen" RELATED [ChemIDplus] synonym: "selenio" RELATED [ChEBI] synonym: "Selenium" RELATED [KEGG_COMPOUND] synonym: "selenium" EXACT IUPAC_NAME [IUPAC] synonym: "selenium" RELATED [ChEBI] xref: CAS:7782-49-2 "ChemIDplus" xref: KEGG:C01529 xref: WebElements:Se is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33303 ! chalcogen relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:27594 name: carbon atom namespace: chebi_ontology alt_id: CHEBI:23009 alt_id: CHEBI:3399 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "12.000" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "12.01070" RELATED MASS [ChEBI] synonym: "6C" RELATED [IUPAC] synonym: "[C]" RELATED SMILES [ChEBI] synonym: "C" RELATED [KEGG_COMPOUND] synonym: "C" RELATED [IUPAC] synonym: "C" RELATED FORMULA [ChEBI] synonym: "Carbon" RELATED [KEGG_COMPOUND] synonym: "carbon" EXACT IUPAC_NAME [IUPAC] synonym: "carbon" RELATED [ChEBI] synonym: "carbone" RELATED [ChEBI] synonym: "carbonium" RELATED [ChEBI] synonym: "carbono" RELATED [ChEBI] synonym: "InChI=1S/C" RELATED InChI [ChEBI] synonym: "Kohlenstoff" RELATED [ChEBI] synonym: "OKTJSMMVPCPJKN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:7440-44-0 "KEGG COMPOUND" xref: KEGG:C06265 xref: WebElements:C is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33306 ! carbon group element atom relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:27612 name: hydantoin namespace: chebi_ontology alt_id: CHEBI:24625 alt_id: CHEBI:5773 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "100.027" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "100.07614" RELATED MASS [ChEBI] synonym: "2,4(3H,5H)-imidazoledione" RELATED [NIST_Chemistry_WebBook] synonym: "2,4-imidazolidinedione" RELATED [NIST_Chemistry_WebBook] synonym: "C3H4N2O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "Glycolylurea" RELATED [KEGG_COMPOUND] synonym: "Hydantoin" EXACT [KEGG_COMPOUND] synonym: "imidazole-2,4(3H,5H)-dione" RELATED [ChemIDplus] synonym: "imidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)" RELATED InChI [ChEBI] synonym: "O=C1CNC(=O)N1" RELATED SMILES [ChEBI] synonym: "WJRBRSLFGCUECM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:110598 "Beilstein" xref: CAS:461-72-3 "KEGG COMPOUND" xref: Gmelin:101266 "Gmelin" xref: KEGG:C05146 xref: PDBeChem:HYN is_a: CHEBI:24628 ! imidazolidine-2,4-dione [Term] id: CHEBI:27659 name: 2-oxo aldehyde namespace: chebi_ontology alt_id: CHEBI:1248 alt_id: CHEBI:13595 alt_id: CHEBI:19739 def: "Any aldehyde having an oxo substituent at the 2-position." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2-oxo aldehydes" RELATED [ChEBI] synonym: "2-Oxoaldehyde" RELATED [KEGG_COMPOUND] synonym: "2-oxoaldehyde" RELATED [UniProt] synonym: "56.998" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "72.06270" RELATED MASS [ChEBI] synonym: "[H]C(=O)C(C)=O" RELATED SMILES [ChEBI] synonym: "C2HO2R" RELATED FORMULA [ChEBI] xref: KEGG:C00538 is_a: CHEBI:24960 ! ketoaldehyde [Term] id: CHEBI:27689 name: decanoate namespace: chebi_ontology alt_id: CHEBI:125804 alt_id: CHEBI:23570 def: "A fatty acid anion 10:0 that is the conjugate base of decanoic acid." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "1-nonanecarboxylate" RELATED [ChEBI] synonym: "171.139" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "171.25670" RELATED MASS [ChEBI] synonym: "C10H19O2" RELATED FORMULA [ChEBI] synonym: "caprate" RELATED [ChEBI] synonym: "caprinate" RELATED [ChEBI] synonym: "caprynate" RELATED [ChEBI] synonym: "CCCCCCCCCC([O-])=O" RELATED SMILES [ChEBI] synonym: "CH3-[CH2]8-COO(-)" RELATED [IUPAC] synonym: "decanoate" EXACT [UniProt] synonym: "decanoate" EXACT IUPAC_NAME [IUPAC] synonym: "decanoic acid anion" RELATED [ChEBI] synonym: "decoate" RELATED [ChEBI] synonym: "decylate" RELATED [ChEBI] synonym: "GHVNFZFCNZKVNT-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1" RELATED InChI [ChEBI] synonym: "n-caprate" RELATED [ChEBI] synonym: "n-decanoate" RELATED [ChEBI] synonym: "n-decoate" RELATED [ChEBI] synonym: "n-decylate" RELATED [ChEBI] synonym: "nC9H19CO2 anion" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:3538146 "Beilstein" xref: Gmelin:330643 "Gmelin" xref: KEGG:C01571 "ChEBI" xref: MetaCyc:CPD-3617 xref: Reaxys:3538146 "Reaxys" is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion is_a: CHEBI:59558 ! medium-chain fatty acid anion is_a: CHEBI:78118 ! fatty acid anion 10:0 relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30813 ! decanoic acid [Term] id: CHEBI:27744 name: glyphosate namespace: chebi_ontology alt_id: CHEBI:24423 alt_id: CHEBI:43013 alt_id: CHEBI:5510 def: "A phosphonic acid resulting from the formal oxidative coupling of the methyl group of methylphosphonic acid with the amino group of glycine. It is one of the most commonly used herbicdes worldwide, and the only one to target the enzyme 5-enolpyruvyl-3-shikimate phosphate synthase (EPSPS)." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "169.014" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "169.014" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "169.07310" RELATED MASS [ChEBI] synonym: "C3H8NO5P" RELATED FORMULA [KEGG_COMPOUND] synonym: "C3H8NO5P" RELATED FORMULA [ChEBI] synonym: "Glyphosate" EXACT [KEGG_COMPOUND] synonym: "InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)" RELATED InChI [ChEBI] synonym: "N-(phosphonomethyl)glycine" EXACT IUPAC_NAME [IUPAC] synonym: "OC(=O)CNCP(O)(O)=O" RELATED SMILES [ChEBI] synonym: "XDDAORKBJWWYJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:2045054 "Beilstein" xref: CAS:1071-83-6 "KEGG COMPOUND" xref: colombos:GLYPHOSATE xref: DrugBank:DB04539 xref: Gmelin:279222 "Gmelin" xref: KEGG:C01705 xref: PDBeChem:GPF xref: PDBeChem:GPJ xref: Pesticides:glyphosate "Alan Wood's Pesticides" xref: PMID:27758090 "Europe PMC" xref: PMID:28266132 "Europe PMC" xref: PMID:28474816 "Europe PMC" xref: PMID:28643882 "Europe PMC" xref: PMID:28711546 "Europe PMC" xref: UM-BBD_compID:c0134 "ChEBI" xref: Wikipedia:Glyphosate is_a: CHEBI:24373 ! glycine derivative is_a: CHEBI:44976 ! phosphonic acid relationship: has_role CHEBI:20569 ! EC 2.5.1.19 (3-phosphoshikimate 1-carboxyvinyltransferase) inhibitor relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:33286 ! agrochemical relationship: is_conjugate_acid_of CHEBI:133673 ! glyphosate(1-) relationship: is_conjugate_acid_of CHEBI:67052 ! glyphosate(2-) [Term] id: CHEBI:27780 name: detergent namespace: chebi_ontology alt_id: CHEBI:23648 alt_id: CHEBI:4456 def: "A surfactant (or a mixture containing one or more surfactants) having cleaning properties in dilute solutions." [] subset: 3_STAR synonym: "detergent" EXACT IUPAC_NAME [IUPAC] synonym: "Detergents" RELATED [KEGG_COMPOUND] xref: KEGG:C01689 is_a: CHEBI:33232 ! application is_a: CHEBI:35195 ! surfactant [Term] id: CHEBI:27869 name: chloroacetic acid namespace: chebi_ontology alt_id: CHEBI:23125 alt_id: CHEBI:3622 def: "A chlorocarboxylic acid that is acetic acid carrying a 2-chloro substituent." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2-chloro-acetic acid" RELATED [LIPID_MAPS] synonym: "2-chloro-ethanoic acid" RELATED [LIPID_MAPS] synonym: "2-chloroacetic acid" RELATED [ChEBI] synonym: "93.982" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "94.49700" RELATED MASS [ChEBI] synonym: "Acide chloracetique" RELATED [ChemIDplus] synonym: "Acide chloroacetique" RELATED [ChemIDplus] synonym: "Acide monochloracetique" RELATED [ChemIDplus] synonym: "alpha-chloro-acetic acid" RELATED [ChEBI] synonym: "C2H3ClO2" RELATED FORMULA [ChEBI] synonym: "CAA" RELATED [ChEBI] synonym: "chloracetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Chloroacetic acid" EXACT [KEGG_COMPOUND] synonym: "chloroacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Chloroethanoic acid" RELATED [KEGG_COMPOUND] synonym: "FOCAUTSVDIKZOP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)" RELATED InChI [ChEBI] synonym: "Monochloressigsaeure" RELATED [ChemIDplus] synonym: "monochloroacetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "monochloroethanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "OC(=O)CCl" RELATED SMILES [ChEBI] xref: CAS:79-11-8 "NIST Chemistry WebBook" xref: HMDB:HMDB31331 xref: KEGG:C06755 xref: KEGG:D07677 xref: LIPID_MAPS_instance:LMFA01090068 "LIPID MAPS" xref: MetaCyc:CHLOROACETIC-ACID xref: PDBeChem:R3W xref: Pesticides:monochloroacetic%20acid "Alan Wood's Pesticides" xref: PMID:12359395 "Europe PMC" xref: PMID:15033542 "Europe PMC" xref: PMID:16647117 "Europe PMC" xref: PMID:17490874 "Europe PMC" xref: PMID:23103613 "Europe PMC" xref: PMID:25451595 "Europe PMC" xref: Reaxys:605438 "Reaxys" is_a: CHEBI:16277 ! haloacetic acid is_a: CHEBI:36685 ! chlorocarboxylic acid relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:24527 ! herbicide relationship: is_conjugate_acid_of CHEBI:23123 ! chloroacetate [Term] id: CHEBI:27897 name: tryptophan namespace: chebi_ontology alt_id: CHEBI:27163 alt_id: CHEBI:9769 def: "An alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2-amino-3-(1H-indol-3-yl)propanoic acid" RELATED [IUPAC] synonym: "204.090" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "204.22526" RELATED MASS [ChEBI] synonym: "alpha-Amino-beta-(3-indolyl)-propionic acid" RELATED [KEGG_COMPOUND] synonym: "alpha-amino-beta-3-indolepropionic acid" RELATED [ChEBI] synonym: "beta-3-indolylalanine" RELATED [ChEBI] synonym: "C11H12N2O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "Htrp" RELATED [IUPAC] synonym: "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)" RELATED InChI [ChEBI] synonym: "NC(Cc1c[nH]c2ccccc12)C(O)=O" RELATED SMILES [ChEBI] synonym: "QIVBCDIJIAJPQS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "triptofano" RELATED [ChEBI] synonym: "Trp" RELATED [ChEBI] synonym: "Tryptophan" EXACT [KEGG_COMPOUND] synonym: "tryptophan" EXACT IUPAC_NAME [IUPAC] synonym: "tryptophane" RELATED [ChEBI] synonym: "W" RELATED [ChEBI] xref: Beilstein:86196 "Beilstein" xref: CAS:54-12-6 "NIST Chemistry WebBook" xref: colombos:TRYPTOPHAN xref: Gmelin:4532 "Gmelin" xref: KEGG:C00806 xref: KNApSAcK:C00001396 xref: LINCS:LSM-36836 xref: PMID:17439666 "Europe PMC" xref: PMID:22264337 "Europe PMC" xref: Reaxys:86196 "Reaxys" xref: Wikipedia:Tryptophan is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:33856 ! aromatic amino acid is_a: CHEBI:38631 ! aminoalkylindole relationship: has_part CHEBI:50337 ! 1H-indol-3-ylmethyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32727 ! tryptophanate relationship: is_conjugate_base_of CHEBI:32728 ! tryptophanium relationship: is_tautomer_of CHEBI:64554 ! tryptophan zwitterion [Term] id: CHEBI:27899 name: cisplatin namespace: chebi_ontology alt_id: CHEBI:23314 alt_id: CHEBI:3722 def: "A diamminedichloroplatinum compound in which the two ammine ligands and two chloro ligands are oriented in a cis planar configuration around the central platinum ion. An anticancer drug that interacts with, and forms cross-links between, DNA and proteins, it is used as a neoplasm inhibitor to treat solid tumours, primarily of the testis and ovary." [] subset: 3_STAR synonym: "(SP-4-2)-diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC] synonym: "(SP-4-2)-diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "298.956" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "298.956" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "300.04452" RELATED MASS [ChEBI] synonym: "[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]" RELATED SMILES [ChEBI] synonym: "[PtCl2(NH3)2]" RELATED [KEGG_COMPOUND] synonym: "Briplatin" RELATED BRAND_NAME [ChemIDplus] synonym: "CDDP" RELATED [KEGG_COMPOUND] synonym: "cis-[PtCl2(NH3)2]" RELATED [MolBase] synonym: "cis-DDP" RELATED [ChemIDplus] synonym: "cis-diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC] synonym: "cis-diamminedichloroplatinum" RELATED [ChemIDplus] synonym: "cis-Diamminedichloroplatinum(II)" RELATED [KEGG_COMPOUND] synonym: "cis-diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC] synonym: "cis-diammineplatinum(II) dichloride" RELATED [ChemIDplus] synonym: "cis-dichlorodiammineplatinum(II)" RELATED [ChemIDplus] synonym: "cis-platin" RELATED [ChEBI] synonym: "Cismaplat" RELATED BRAND_NAME [DrugBank] synonym: "Cisplatin" EXACT [KEGG_COMPOUND] synonym: "cisplatin" RELATED INN [ChemIDplus] synonym: "cisplatine" RELATED INN [ChemIDplus] synonym: "cisplatino" RELATED INN [ChemIDplus] synonym: "cisplatinum" RELATED INN [ChemIDplus] synonym: "Cl2H6N2Pt" RELATED FORMULA [ChEBI] synonym: "H6Cl2N2Pt" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2" RELATED InChI [ChEBI] synonym: "Lederplatin" RELATED BRAND_NAME [DrugBank] synonym: "LXZZYRPGZAFOLE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] synonym: "Neoplatin" RELATED BRAND_NAME [DrugBank] synonym: "Peyrone's chloride" RELATED [ChemIDplus] synonym: "Peyrone's salt" RELATED [ChEBI] synonym: "Platamine" RELATED [DrugBank] synonym: "Platinex" RELATED BRAND_NAME [DrugBank] synonym: "Platinol" RELATED BRAND_NAME [KEGG_DRUG] synonym: "Randa" RELATED BRAND_NAME [DrugBank] xref: CAS:15663-27-1 "KEGG COMPOUND" xref: colombos:CISPLATIN xref: DrugBank:DB00515 xref: Gmelin:2519 "Gmelin" xref: HMDB:HMDB14656 xref: KEGG:C06911 xref: KEGG:D00275 xref: MetaCyc:CPD0-1392 xref: MolBase:25 xref: Patent:DE2318020 xref: Patent:DE2329485 xref: PMID:10883661 "Europe PMC" xref: PMID:12537968 "Europe PMC" xref: PMID:12831510 "Europe PMC" xref: PMID:12935404 "Europe PMC" xref: PMID:16327988 "Europe PMC" xref: PMID:18472761 "Europe PMC" xref: PMID:1855275 "Europe PMC" xref: PMID:23554447 "Europe PMC" xref: PMID:23604226 "Europe PMC" xref: PMID:23651576 "Europe PMC" xref: Reaxys:11324567 "Reaxys" xref: Wikipedia:Cisplatin is_a: CHEBI:51214 ! diamminedichloroplatinum relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:47868 ! photosensitizing agent relationship: has_role CHEBI:50684 ! cross-linking reagent relationship: has_role CHEBI:61015 ! nephrotoxin [Term] id: CHEBI:27902 name: tetracycline namespace: chebi_ontology alt_id: CHEBI:26894 alt_id: CHEBI:45729 alt_id: CHEBI:9474 def: "A broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria." [] subset: 3_STAR synonym: "(4S,4aS,5aS,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide" RELATED [ChemIDplus] synonym: "(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "444.153" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "444.43460" RELATED MASS [ChEBI] synonym: "[H][C@@]12C[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C" RELATED SMILES [ChEBI] synonym: "Abramycin" RELATED [ChemIDplus] synonym: "Achromycin" RELATED [ChEBI] synonym: "Anhydrotetracycline" RELATED [DrugBank] synonym: "C22H24N2O8" RELATED FORMULA [KEGG_COMPOUND] synonym: "Deschlorobiomycin" RELATED [ChemIDplus] synonym: "InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1" RELATED InChI [ChEBI] synonym: "Liquamycin" RELATED [ChemIDplus] synonym: "OFVLGDICTFRJMM-WESIUVDSSA-N" RELATED InChIKey [ChEBI] synonym: "Tetracyclin" RELATED [ChEBI] synonym: "TETRACYCLINE" EXACT [PDBeChem] synonym: "Tetracycline" EXACT [KEGG_COMPOUND] synonym: "tetracycline" EXACT [ChEBI] synonym: "tetracycline" RELATED INN [ChemIDplus] synonym: "tetracyclinum" RELATED INN [ChemIDplus] synonym: "Tetrazyklin" RELATED [ChEBI] synonym: "Tsiklomitsin" RELATED [ChemIDplus] xref: Beilstein:2230417 "Beilstein" xref: CAS:60-54-8 "KEGG COMPOUND" xref: colombos:TETRACYCLINE xref: Drug_Central:2611 "DrugCentral" xref: DrugBank:DB00759 xref: Gmelin:1103368 "Gmelin" xref: KEGG:C06570 xref: KEGG:D00201 xref: MetaCyc:CPD0-1414 xref: Patent:US2699054 xref: Patent:US2712517 xref: Patent:US2886595 xref: Patent:US3005023 xref: Patent:US3019173 xref: Patent:US3301899 xref: PDBeChem:TAC xref: PMID:11061623 "Europe PMC" xref: PMID:11550419 "Europe PMC" xref: PMID:11744940 "Europe PMC" xref: PMID:12934399 "Europe PMC" xref: PMID:14585720 "Europe PMC" xref: PMID:15825421 "Europe PMC" xref: PMID:15913752 "Europe PMC" xref: PMID:16443056 "Europe PMC" xref: PMID:1650428 "Europe PMC" xref: PMID:16749547 "Europe PMC" xref: PMID:17251127 "Europe PMC" xref: PMID:17260506 "Europe PMC" xref: PMID:18326855 "Europe PMC" xref: PMID:18406588 "Europe PMC" xref: PMID:19032078 "Europe PMC" xref: PMID:19112759 "Europe PMC" xref: PMID:19136803 "Europe PMC" xref: PMID:25286144 "Europe PMC" xref: PMID:26876942 "Europe PMC" xref: Reaxys:2230417 "Reaxys" xref: Wikipedia:Tetracycline is_a: CHEBI:26895 ! tetracyclines relationship: has_role CHEBI:35820 ! antiprotozoal drug relationship: has_role CHEBI:36047 ! antibacterial drug relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:71392 ! tetracycline(1-) relationship: is_conjugate_acid_of CHEBI:77932 ! tetracycline zwitterion [Term] id: CHEBI:27933 name: beta-lactam antibiotic namespace: chebi_ontology alt_id: CHEBI:10427 alt_id: CHEBI:22844 def: "An organonitrogen heterocyclic antibiotic that contains a beta-lactam ring." [] subset: 3_STAR synonym: "beta-Lactam antibiotics" RELATED [KEGG_COMPOUND] synonym: "beta-lactam antibiotics" RELATED [ChEBI] xref: KEGG:C03438 xref: PMID:19254642 "Europe PMC" xref: PMID:22594007 "Europe PMC" xref: Wikipedia:Beta-lactam_antibiotic is_a: CHEBI:25558 ! organonitrogen heterocyclic antibiotic is_a: CHEBI:35627 ! beta-lactam [Term] id: CHEBI:27955 name: streptamine namespace: chebi_ontology alt_id: CHEBI:26779 alt_id: CHEBI:9277 def: "An amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups." [] subset: 3_STAR synonym: "(1R,2r,3S,4R,5s,6S)-4,6-diaminocyclohexane-1,2,3,5-tetrol" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,3-diamino-1,3-dideoxy-scyllo-inositol" EXACT IUPAC_NAME [IUPAC] synonym: "178.095" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "178.095" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "178.18640" RELATED MASS [ChEBI] synonym: "ANLMVXSIPASBFL-FAEUDGQSSA-N" RELATED InChIKey [ChEBI] synonym: "C6H14N2O4" RELATED FORMULA [KEGG_COMPOUND] synonym: "C6H14N2O4" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3-,4+,5-,6-" RELATED InChI [ChEBI] synonym: "N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI] synonym: "Streptamine" EXACT [KEGG_COMPOUND] xref: Beilstein:26714 "Beilstein" xref: CAS:488-52-8 "KEGG COMPOUND" xref: KEGG:C01854 xref: Reaxys:2802452 "Reaxys" is_a: CHEBI:61689 ! amino cyclitol relationship: has_functional_parent CHEBI:10642 ! scyllo-inositol [Term] id: CHEBI:27998 name: tungsten namespace: chebi_ontology alt_id: CHEBI:27170 alt_id: CHEBI:9779 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "183.84000" RELATED MASS [ChEBI] synonym: "183.951" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "74W" RELATED [IUPAC] synonym: "[W]" RELATED SMILES [ChEBI] synonym: "InChI=1S/W" RELATED InChI [ChEBI] synonym: "Tungsten" EXACT [KEGG_COMPOUND] synonym: "tungsten" EXACT IUPAC_NAME [IUPAC] synonym: "tungsten atom" RELATED [ChEBI] synonym: "tungstene" RELATED [ChEBI] synonym: "tungsteno" RELATED [ChEBI] synonym: "volframio" RELATED [ChEBI] synonym: "W" RELATED FORMULA [KEGG_COMPOUND] synonym: "W" RELATED [IUPAC] synonym: "WFKWXMTUELFFGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Wolfram" RELATED [NIST_Chemistry_WebBook] synonym: "wolfram" EXACT IUPAC_NAME [IUPAC] synonym: "wolframio" RELATED [ChEBI] synonym: "wolframium" RELATED [ChEBI] xref: CAS:7440-33-7 "KEGG COMPOUND" xref: Gmelin:16317 "Gmelin" xref: KEGG:C00753 xref: PDBeChem:W xref: WebElements:W is_a: CHEBI:33350 ! chromium group element atom relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:28024 name: cyanic acid namespace: chebi_ontology alt_id: CHEBI:23422 alt_id: CHEBI:3968 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "43.006" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "43.02478" RELATED MASS [ChEBI] synonym: "[C(N)OH]" RELATED [IUPAC] synonym: "CHNO" RELATED FORMULA [KEGG_COMPOUND] synonym: "Cyanic acid" EXACT [KEGG_COMPOUND] synonym: "Cyansaeure" RELATED [ChEBI] synonym: "HOCN" RELATED [IUPAC] synonym: "hydrogen nitridooxocarbonate" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxidonitridocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/CHNO/c2-1-3/h3H" RELATED InChI [ChEBI] synonym: "nitridooxocarbonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "OC#N" RELATED SMILES [ChEBI] synonym: "XLJMAIOERFSOGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Zyansaeure" RELATED [ChEBI] xref: Beilstein:1732479 "Beilstein" xref: CAS:420-05-3 "NIST Chemistry WebBook" xref: CAS:71000-82-3 "KEGG COMPOUND" xref: Gmelin:839 "Gmelin" xref: KEGG:C01417 is_a: CHEBI:23423 ! pseudohalogen oxoacid is_a: CHEBI:64708 ! one-carbon compound relationship: is_conjugate_acid_of CHEBI:29195 ! cyanate relationship: is_tautomer_of CHEBI:29202 ! isocyanic acid [Term] id: CHEBI:28044 name: phenylalanine namespace: chebi_ontology alt_id: CHEBI:25984 alt_id: CHEBI:8089 def: "An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "165.079" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "165.18918" RELATED MASS [ChEBI] synonym: "2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-Amino-beta-phenylpropionic acid" RELATED [KEGG_COMPOUND] synonym: "C9H11NO2" RELATED FORMULA [KEGG_COMPOUND] synonym: "COLNVLDHVKWLRT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "DL-Phenylalanine" RELATED [KEGG_COMPOUND] synonym: "F" RELATED [ChEBI] synonym: "fenilalanina" RELATED [ChEBI] synonym: "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)" RELATED InChI [ChEBI] synonym: "NC(Cc1ccccc1)C(O)=O" RELATED SMILES [ChEBI] synonym: "PHE" RELATED [ChEBI] synonym: "Phenylalanin" RELATED [ChEBI] synonym: "Phenylalanine" EXACT [KEGG_COMPOUND] synonym: "phenylalanine" EXACT [ChEBI] synonym: "phenylalanine" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1910407 "Beilstein" xref: CAS:150-30-1 "NIST Chemistry WebBook" xref: Gmelin:50836 "Gmelin" xref: KEGG:C02057 xref: PMID:17439666 "Europe PMC" xref: PMID:22264337 "Europe PMC" xref: Reaxys:1910407 "Reaxys" xref: Wikipedia:Phenylalanine is_a: CHEBI:33704 ! alpha-amino acid is_a: CHEBI:33856 ! aromatic amino acid relationship: has_part CHEBI:22744 ! benzyl group relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:32504 ! phenylalaninate relationship: is_conjugate_base_of CHEBI:32505 ! phenylalaninium [Term] id: CHEBI:28053 name: melibiose namespace: chebi_ontology alt_id: CHEBI:20943 alt_id: CHEBI:25182 alt_id: CHEBI:60170 alt_id: CHEBI:6733 def: "A glycosylglucose formed by an alpha-(1->6)-linkage between D-galactose and D-glucose." [] subset: 3_STAR synonym: "(Gal)1 (Glc)1" RELATED [KEGG_GLYCAN] synonym: "0" RELATED CHARGE [ChEBI] synonym: "342.116" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "342.116" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "342.29650" RELATED MASS [ChEBI] synonym: "6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose" RELATED [KEGG_COMPOUND] synonym: "6-O-alpha-D-galactopyranosyl-D-glucopyranose" RELATED [IUPAC] synonym: "alpha-D-Gal-(1->6)-D-Glc" RELATED [ChEBI] synonym: "alpha-D-galactopyranosyl-(1->6)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "alpha-D-galactosyl-(1->6)-D-glucose" RELATED [ChEBI] synonym: "alpha-D-Galp-(1->6)-D-Glcp" RELATED [ChEBI] synonym: "C12H22O11" RELATED FORMULA [KEGG_COMPOUND] synonym: "C12H22O11" RELATED FORMULA [ChEBI] synonym: "D-Melibiose" RELATED [ChemIDplus] synonym: "D-mellibiose" RELATED [ChEBI] synonym: "DLRVVLDZNNYCBX-ABXHMFFYSA-N" RELATED InChIKey [ChEBI] synonym: "Gal-alpha(1,6)Glc" RELATED [ChEBI] synonym: "InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1" RELATED InChI [ChEBI] synonym: "Melibiose" EXACT [KEGG_COMPOUND] synonym: "melibiose" EXACT [UniProt] synonym: "OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI] xref: Beilstein:1292781 "Beilstein" xref: CAS:585-99-9 "ChemIDplus" xref: Gmelin:887780 "Gmelin" xref: HMDB:HMDB00048 xref: KEGG:C05402 xref: KEGG:G01275 xref: KNApSAcK:C00001142 xref: MetaCyc:MELIBIOSE xref: PMID:12797744 "Europe PMC" xref: PMID:17006649 "Europe PMC" xref: PMID:17724458 "Europe PMC" xref: PMID:19846069 "Europe PMC" xref: PMID:19913595 "Europe PMC" xref: PMID:3290105 "Europe PMC" xref: PMID:718021 "Europe PMC" xref: PMID:7524207 "Europe PMC" xref: Reaxys:1292781 "Reaxys" xref: Wikipedia:Melibiose is_a: CHEBI:24405 ! glycosylglucose relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:91139 ! elastin-laminin receptor agonist [Term] id: CHEBI:28077 name: rifampicin namespace: chebi_ontology alt_id: CHEBI:26577 alt_id: CHEBI:45308 alt_id: CHEBI:8858 def: "A member of the class of rifamycins that is a a semisynthetic antibiotic derived from Amycolatopsis rifamycinica (previously known as Amycolatopsis mediterranei and Streptomyces mediterranei)" [] subset: 3_STAR synonym: "(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1(4,7).0(5,28)]triaconta-1(28),1(29),2,4,9,19,21,25,27-nonaen-13-yl acetate" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV" RELATED [ChemIDplus] synonym: "822.405" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "822.94020" RELATED MASS [ChEBI] synonym: "C43H58N4O12" RELATED FORMULA [KEGG_COMPOUND] synonym: "CO[C@H]1\\C=C\\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(\\C=N\\N1CCN(C)CC1)c(O)c4c3C2=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1" RELATED InChI [ChEBI] synonym: "JQXXHWHPUNPDRT-WLSIYKJHSA-N" RELATED InChIKey [ChEBI] synonym: "RFP" RELATED [DrugBank] synonym: "rifamcin" RELATED [ChEBI] synonym: "Rifampicin" EXACT [KEGG_COMPOUND] synonym: "rifampicin" RELATED INN [KEGG_DRUG] synonym: "rifampicina" RELATED INN [DrugBank] synonym: "rifampicinum" RELATED INN [DrugBank] synonym: "Rifampin" RELATED [KEGG_COMPOUND] xref: Beilstein:5723476 "Beilstein" xref: CAS:13292-46-1 "KEGG COMPOUND" xref: colombos:RIFAMPICIN xref: DrugBank:DB01045 xref: HMDB:HMDB15179 xref: KEGG:C06688 xref: KEGG:D00211 xref: Patent:NL6509961 xref: Patent:US3342810 xref: PDBeChem:RFP xref: PMID:11600355 "Europe PMC" xref: PMID:14665784 "Europe PMC" xref: PMID:14670633 "Europe PMC" xref: PMID:15331348 "Europe PMC" xref: PMID:15383168 "Europe PMC" xref: PMID:15705662 "Europe PMC" xref: PMID:16159084 "Europe PMC" xref: PMID:16515773 "Europe PMC" xref: PMID:17828712 "Europe PMC" xref: PMID:18332862 "Europe PMC" xref: PMID:19386087 "Europe PMC" xref: PMID:19458074 "Europe PMC" xref: PMID:19723399 "Europe PMC" xref: PMID:24718527 "Europe PMC" xref: PMID:26725427 "Europe PMC" xref: PMID:26819743 "Europe PMC" xref: PMID:27082586 "Europe PMC" xref: PMID:27143080 "Europe PMC" xref: PMID:27182275 "Europe PMC" xref: PMID:27242224 "Europe PMC" xref: PMID:27470132 "Europe PMC" xref: PMID:27569735 "Europe PMC" xref: PMID:27617596 "Europe PMC" xref: PMID:27640793 "Europe PMC" xref: PMID:27755552 "Europe PMC" xref: PMID:27795624 "Europe PMC" xref: PMID:27883163 "Europe PMC" xref: PMID:27965540 "Europe PMC" xref: PMID:27993874 "Europe PMC" xref: PMID:28081169 "Europe PMC" xref: PMID:28118809 "Europe PMC" xref: PMID:28181840 "Europe PMC" xref: PMID:28184157 "Europe PMC" xref: PMID:28207542 "Europe PMC" xref: PMID:28262820 "Europe PMC" xref: Reaxys:5723476 "Reaxys" xref: Wikipedia:Rifampicin is_a: CHEBI:26580 ! rifamycins is_a: CHEBI:38532 ! hydrazone is_a: CHEBI:46847 ! N-iminopiperazine is_a: CHEBI:46920 ! N-methylpiperazine is_a: CHEBI:59779 ! cyclic ketal is_a: CHEBI:72588 ! semisynthetic derivative relationship: has_role CHEBI:33231 ! antitubercular agent relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35816 ! leprostatic drug relationship: has_role CHEBI:37416 ! EC 2.7.7.6 (RNA polymerase) inhibitor relationship: has_role CHEBI:48001 ! protein synthesis inhibitor relationship: has_role CHEBI:48422 ! angiogenesis inhibitor relationship: has_role CHEBI:59517 ! DNA synthesis inhibitor relationship: has_role CHEBI:63726 ! neuroprotective agent relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77318 ! pregnane X receptor agonist relationship: is_tautomer_of CHEBI:71365 ! rifampicin zwitterion [Term] id: CHEBI:28098 name: kanamycin B namespace: chebi_ontology alt_id: CHEBI:14489 alt_id: CHEBI:24948 alt_id: CHEBI:24949 alt_id: CHEBI:6107 subset: 3_STAR synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "2'-amino-2'-deoxykanamycin" RELATED [ChemIDplus] synonym: "483.254" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "483.51390" RELATED MASS [ChEBI] synonym: "Bekanamycin" RELATED [KEGG_COMPOUND] synonym: "C18H37N5O10" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI] synonym: "Kanamycin B" EXACT [KEGG_COMPOUND] synonym: "NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O" RELATED SMILES [ChEBI] synonym: "Nebramycin factor 5" RELATED [KEGG_COMPOUND] synonym: "Nebramycin V" RELATED [ChemIDplus] synonym: "O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1->4)-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl-(1->6))-2-deoxy-D-streptamine" RELATED [ChemIDplus] synonym: "SKKLOUVUUNMCJE-FQSMHNGLSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:61646 "Beilstein" xref: CAS:4696-76-8 "KEGG COMPOUND" xref: Drug_Central:1520 "DrugCentral" xref: KEGG:C00825 xref: KEGG:D07497 xref: KNApSAcK:C00018692 xref: PDBeChem:9CS is_a: CHEBI:24951 ! kanamycins relationship: is_conjugate_base_of CHEBI:58549 ! kanamycin B(5+) [Term] id: CHEBI:28112 name: nickel atom namespace: chebi_ontology alt_id: CHEBI:25515 alt_id: CHEBI:7552 def: "Chemical element (nickel group element atom) with atomic number 28." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "28Ni" RELATED [IUPAC] synonym: "57.935" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "58.69340" RELATED MASS [ChEBI] synonym: "[Ni]" RELATED SMILES [ChEBI] synonym: "InChI=1S/Ni" RELATED InChI [ChEBI] synonym: "Ni" RELATED [IUPAC] synonym: "Ni" RELATED FORMULA [KEGG_COMPOUND] synonym: "niccolum" RELATED [ChEBI] synonym: "Nickel" RELATED [ChEBI] synonym: "nickel" EXACT IUPAC_NAME [IUPAC] synonym: "nickel" RELATED [ChEBI] synonym: "niquel" RELATED [ChEBI] synonym: "PXHVJJICTQNCMI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Raney alloy" RELATED [ChemIDplus] xref: CAS:7440-02-0 "NIST Chemistry WebBook" xref: Gmelin:16229 "Gmelin" xref: KEGG:C00291 xref: PMID:12756270 "Europe PMC" xref: PMID:14634084 "Europe PMC" xref: PMID:14734778 "Europe PMC" xref: PMID:15165199 "Europe PMC" xref: PMID:19828094 "Europe PMC" xref: PMID:20477134 "Europe PMC" xref: PMID:22762130 "Europe PMC" xref: PMID:23142754 "Europe PMC" xref: PMID:23317102 "Europe PMC" xref: PMID:23692032 "Europe PMC" xref: PMID:23692035 "Europe PMC" xref: PMID:23723488 "Europe PMC" xref: PMID:23834453 "Europe PMC" xref: PMID:23857010 "Europe PMC" xref: PMID:23895079 "Europe PMC" xref: PMID:23909687 "Europe PMC" xref: PMID:9060994 "Europe PMC" xref: PMID:9886425 "Europe PMC" xref: Reaxys:4122946 "Reaxys" xref: WebElements:Ni xref: Wikipedia:Nickel is_a: CHEBI:33362 ! nickel group element atom is_a: CHEBI:88184 ! metal allergen relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:53000 ! epitope [Term] id: CHEBI:28159 name: D-asparagine namespace: chebi_ontology alt_id: CHEBI:20918 alt_id: CHEBI:4107 def: "An optically active form of asparagine having D-configuration." [] subset: 3_STAR synonym: "(2R)-2,4-diamino-4-oxobutanoic acid" RELATED [IUPAC] synonym: "(2R)-2-amino-3-carbamoylpropanoic acid" RELATED [JCBN] synonym: "(R)-2-amino-3-carbamoylpropanoic acid" RELATED [ChEBI] synonym: "0" RELATED CHARGE [ChEBI] synonym: "132.053" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "132.11800" RELATED MASS [ChEBI] synonym: "C4H8N2O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "D-2-aminosuccinamic acid" RELATED [ChEBI] synonym: "D-Asparagin" RELATED [ChEBI] synonym: "D-Asparagine" EXACT [KEGG_COMPOUND] synonym: "D-asparagine" EXACT IUPAC_NAME [IUPAC] synonym: "D-aspartic acid beta-amide" RELATED [ChEBI] synonym: "DCXYFEDJOCDNAF-UWTATZPHSA-N" RELATED InChIKey [ChEBI] synonym: "DSG" RELATED [PDBeChem] synonym: "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1" RELATED InChI [ChEBI] synonym: "N[C@H](CC(N)=O)C(O)=O" RELATED SMILES [ChEBI] xref: Beilstein:1723526 "Beilstein" xref: CAS:2058-58-4 "KEGG COMPOUND" xref: DrugBank:DB03943 xref: Gmelin:101784 "Gmelin" xref: HMDB:HMDB33780 xref: KEGG:C01905 xref: MetaCyc:CPD-3633 xref: Patent:CN101333175 xref: PDBeChem:DSG xref: PMID:767332 "Europe PMC" xref: Reaxys:1723526 "Reaxys" xref: YMDB:YMDB00849 is_a: CHEBI:16733 ! D-alpha-amino acid is_a: CHEBI:22653 ! asparagine relationship: is_conjugate_acid_of CHEBI:32656 ! D-asparaginate relationship: is_conjugate_base_of CHEBI:32657 ! D-asparaginium relationship: is_enantiomer_of CHEBI:17196 ! L-asparagine relationship: is_tautomer_of CHEBI:74337 ! D-asparagine zwitterion [Term] id: CHEBI:28163 name: iron(III) hydroxamate namespace: chebi_ontology alt_id: CHEBI:21131 alt_id: CHEBI:4992 def: "A complex between iron(III) and three hydroxamic acid groups, used for iron transport." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "232.91700" RELATED MASS [ChEBI] synonym: "232.937" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "[*]C1=[O][Fe]234(ON1)ONC([*])=[O]2.[*]C(NO3)=[O]4" RELATED SMILES [ChEBI] synonym: "C3H3FeN3O6R3" RELATED FORMULA [ChEBI] synonym: "Fe(III) hydroxamate" RELATED [ChEBI] synonym: "Fe(III) hydroxamates" RELATED [ChEBI] synonym: "Fe(III)hydroxamate" RELATED [KEGG_COMPOUND] synonym: "Fe(III)hydroxamic acid" RELATED [KEGG_COMPOUND] synonym: "iron(III) hydroxamates" RELATED [ChEBI] xref: KEGG:C06227 is_a: CHEBI:5975 ! iron chelate relationship: has_part CHEBI:24648 ! hydroxamic acid anion relationship: has_role CHEBI:76971 ! Escherichia coli metabolite [Term] id: CHEBI:28185 name: kanamycin C namespace: chebi_ontology alt_id: CHEBI:24950 alt_id: CHEBI:6108 subset: 3_STAR synonym: "(1R,2S,3S,4R,6S)-4,6-diamino-3-(3-amino-3-deoxy-alpha-D-glucopyranosyloxy)-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "484.238" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "484.49880" RELATED MASS [ChEBI] synonym: "C18H36N4O11" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1" RELATED InChI [ChEBI] synonym: "Kanamycin C" EXACT [KEGG_COMPOUND] synonym: "N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N" RELATED SMILES [ChEBI] synonym: "WZDRWYJKESFZMB-FQSMHNGLSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:61645 "Beilstein" xref: CAS:2280-32-2 "ChemIDplus" xref: KEGG:C01823 xref: KNApSAcK:C00018690 xref: MetaCyc:CPD-4823 xref: PDBeChem:KNC is_a: CHEBI:24951 ! kanamycins relationship: is_conjugate_base_of CHEBI:72755 ! kanamycin C(4+) [Term] id: CHEBI:28260 name: galactose namespace: chebi_ontology alt_id: CHEBI:24162 alt_id: CHEBI:33933 alt_id: CHEBI:5256 def: "An aldohexose that is the C-4 epimer of glucose." [] subset: 3_STAR synonym: "C6H12O6" RELATED FORMULA [KEGG_COMPOUND] synonym: "Gal" RELATED [JCBN] synonym: "galacto-hexose" EXACT IUPAC_NAME [IUPAC] synonym: "Galactose" EXACT [KEGG_COMPOUND] synonym: "galactose" EXACT IUPAC_NAME [IUPAC] synonym: "Galaktose" RELATED [ChEBI] xref: CAS:26566-61-0 "NIST Chemistry WebBook" xref: colombos:GALACTOSE xref: KEGG:C01582 xref: Wikipedia:Galactose is_a: CHEBI:33917 ! aldohexose relationship: has_role CHEBI:78675 ! fundamental metabolite [Term] id: CHEBI:28262 name: dimethyl sulfoxide namespace: chebi_ontology alt_id: CHEBI:23801 alt_id: CHEBI:42138 alt_id: CHEBI:4612 def: "A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents." [] subset: 3_STAR synonym: "(CH3)2SO" RELATED [NIST_Chemistry_WebBook] synonym: "(methanesulfinyl)methane" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "78.014" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "78.13444" RELATED MASS [ChEBI] synonym: "C2H6OS" RELATED FORMULA [KEGG_COMPOUND] synonym: "CS(C)=O" RELATED SMILES [ChEBI] synonym: "DIMETHYL SULFOXIDE" EXACT [PDBeChem] synonym: "Dimethyl sulfoxide" EXACT [KEGG_COMPOUND] synonym: "dimethyl sulfoxide" EXACT [UniProt] synonym: "dimethyl sulfoxide" EXACT IUPAC_NAME [IUPAC] synonym: "dimethyl sulfoxide" RELATED INN [ChemIDplus] synonym: "dimethyl sulfur oxide" RELATED [NIST_Chemistry_WebBook] synonym: "dimethyl sulphoxide" RELATED [ChemIDplus] synonym: "dimethyli sulfoxidum" RELATED INN [ChemIDplus] synonym: "Dimethylsulfoxid" RELATED [ChEBI] synonym: "dimethylsulfoxyde" RELATED INN [ChemIDplus] synonym: "dimetil sulfoxido" RELATED INN [ChemIDplus] synonym: "DMSO" RELATED [KEGG_COMPOUND] synonym: "dmso" RELATED [IUPAC] synonym: "IAZDPXIOMUYVGZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" RELATED InChI [ChEBI] synonym: "methylsulfinylmethane" RELATED [ChemIDplus] synonym: "S(O)Me2" RELATED [ChEBI] synonym: "sulfinylbis(methane)" RELATED [ChemIDplus] xref: Beilstein:506008 "Beilstein" xref: CAS:67-68-5 "KEGG COMPOUND" xref: colombos:DMSO xref: Drug_Central:906 "DrugCentral" xref: DrugBank:DB01093 xref: Gmelin:1556 "Gmelin" xref: HMDB:HMDB02151 xref: KEGG:C11143 xref: KEGG:D01043 xref: LINCS:LSM-36361 xref: PDBeChem:DMS xref: PMID:11162043 "Europe PMC" xref: PMID:11350866 "Europe PMC" xref: PMID:15237653 "Europe PMC" xref: PMID:15588915 "Europe PMC" xref: PMID:15868171 "Europe PMC" xref: PMID:16434015 "Europe PMC" xref: PMID:19096138 "Europe PMC" xref: PMID:19382398 "Europe PMC" xref: PMID:21426213 "Europe PMC" xref: PMID:22030943 "Europe PMC" xref: PMID:22722716 "Europe PMC" xref: PMID:22768202 "Europe PMC" xref: PMID:22814967 "Europe PMC" xref: Reaxys:506008 "Reaxys" xref: UM-BBD_compID:c0236 "UM-BBD" xref: Wikipedia:Dimethyl_Sulfoxide is_a: CHEBI:134179 ! volatile organic compound is_a: CHEBI:22063 ! sulfoxide relationship: has_role CHEBI:22333 ! alkylating agent relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:37335 ! MRI contrast agent relationship: has_role CHEBI:48358 ! polar aprotic solvent relationship: has_role CHEBI:48578 ! radical scavenger relationship: has_role CHEBI:50247 ! antidote relationship: has_role CHEBI:76971 ! Escherichia coli metabolite [Term] id: CHEBI:28300 name: glutamine namespace: chebi_ontology alt_id: CHEBI:24316 alt_id: CHEBI:5432 def: "An alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl substituent at position 4." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "146.069" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "146.14458" RELATED MASS [ChEBI] synonym: "2,5-diamino-5-oxopentanoic acid" RELATED [IUPAC] synonym: "2-amino-4-carbamoylbutanoic acid" RELATED [JCBN] synonym: "2-Aminoglutaramic acid" RELATED [KEGG_COMPOUND] synonym: "C5H10N2O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "glutamic acid gamma-amide" RELATED [ChEBI] synonym: "Glutamin" RELATED [ChEBI] synonym: "Glutamine" EXACT [KEGG_COMPOUND] synonym: "glutamine" EXACT IUPAC_NAME [IUPAC] synonym: "Glutaminsaeure-5-amid" RELATED [ChEBI] synonym: "Hgln" RELATED [IUPAC] synonym: "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)" RELATED InChI [ChEBI] synonym: "NC(CCC(N)=O)C(O)=O" RELATED SMILES [ChEBI] synonym: "ZDXPYRJPNDTMRX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1723795 "Beilstein" xref: CAS:585-21-7 "ChemIDplus" xref: CAS:6899-04-3 "ChemIDplus" xref: colombos:GLUTAMINE xref: Gmelin:27318 "Gmelin" xref: KEGG:C00303 xref: KNApSAcK:C00001359 xref: Reaxys:1723795 "Reaxys" xref: Wikipedia:Glutamine is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50331 ! 3-amino-3-oxopropyl group relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32678 ! glutaminate relationship: is_conjugate_base_of CHEBI:32679 ! glutaminium [Term] id: CHEBI:28328 name: D-galactosamine namespace: chebi_ontology alt_id: CHEBI:20951 alt_id: CHEBI:4135 alt_id: CHEBI:447526 def: "The D-stereoisomer of galactosamine." [] subset: 3_STAR synonym: "C6H13NO5" RELATED FORMULA [KEGG_COMPOUND] xref: PMID:16530410 "ChEMBL" xref: PMID:19067146 "Europe PMC" xref: PMID:6196640 "Europe PMC" xref: Wikipedia:Galactosamine is_a: CHEBI:24156 ! galactosamine relationship: has_role CHEBI:75771 ! mouse metabolite [Term] id: CHEBI:28358 name: rac-lactic acid namespace: chebi_ontology alt_id: CHEBI:24998 alt_id: CHEBI:6351 def: "A racemate comprising equimolar amounts of (R)- and (S)-lactic acid." [] subset: 3_STAR synonym: "(+-)-2-hydroxypropanoic acid" RELATED [ChEBI] synonym: "2-Hydroxypropanoic acid" RELATED [KEGG_COMPOUND] synonym: "2-Hydroxypropionic acid" RELATED [KEGG_COMPOUND] synonym: "alpha-hydroxypropanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "alpha-hydroxypropionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "C3H6O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "E270" RELATED [ChEBI] synonym: "Lactic acid" RELATED [KEGG_COMPOUND] synonym: "Milchsaeure" RELATED [ChEBI] synonym: "rac-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1209341 "Beilstein" xref: CAS:50-21-5 "KEGG COMPOUND" xref: DrugBank:DB04398 xref: KEGG:C01432 xref: KEGG:D00111 xref: LIPID_MAPS_instance:LMFA01050002 "LIPID MAPS" xref: PMID:17190852 "Europe PMC" xref: Reaxys:1209341 "Reaxys" xref: Wikipedia:Lactic_acid is_a: CHEBI:60911 ! racemate relationship: has_part CHEBI:42111 ! (R)-lactic acid relationship: has_part CHEBI:422 ! (S)-lactic acid relationship: has_role CHEBI:64049 ! food acidity regulator relationship: is_conjugate_acid_of CHEBI:24996 ! lactate [Term] id: CHEBI:28368 name: novobiocin namespace: chebi_ontology alt_id: CHEBI:25597 alt_id: CHEBI:44505 alt_id: CHEBI:7644 def: "A coumarin-derived antibiotic obtained from Streptomyces niveus." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "612.232" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "612.62430" RELATED MASS [ChEBI] synonym: "C31H36N2O11" RELATED FORMULA [ChEBI] synonym: "CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C" RELATED SMILES [ChEBI] synonym: "InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1" RELATED InChI [ChEBI] synonym: "N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl}-4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamide" RELATED [ChEBI] synonym: "Novobiocin" EXACT [KEGG_COMPOUND] synonym: "novobiocina" RELATED INN [DrugBank] synonym: "novobiocine" RELATED INN [DrugBank] synonym: "novobiocinum" RELATED INN [DrugBank] synonym: "YJQPYGGHQPGBLI-KGSXXDOSSA-N" RELATED InChIKey [ChEBI] xref: CAS:303-81-1 "KEGG COMPOUND" xref: colombos:NOVOBIOCIN xref: Drug_Central:1974 "DrugCentral" xref: DrugBank:DB01051 xref: HMDB:HMDB15185 xref: KEGG:C05080 xref: KNApSAcK:C00002487 xref: LINCS:LSM-5910 xref: Patent:WO2012049521 xref: Patent:WO2012103487 xref: PDBeChem:NOV xref: PMID:17132020 "Europe PMC" xref: PMID:18418407 "Europe PMC" xref: PMID:19282394 "Europe PMC" xref: PMID:19762445 "Europe PMC" xref: PMID:20325309 "Europe PMC" xref: PMID:21388139 "Europe PMC" xref: PMID:22897434 "Europe PMC" xref: PMID:26844397 "Europe PMC" xref: PMID:26926630 "Europe PMC" xref: PMID:27829510 "Europe PMC" xref: PMID:27914946 "Europe PMC" xref: PMID:28246042 "Europe PMC" xref: PMID:28316592 "Europe PMC" xref: PMID:9687383 "Europe PMC" xref: Reaxys:1445842 "Reaxys" is_a: CHEBI:23003 ! carbamate ester is_a: CHEBI:25698 ! ether is_a: CHEBI:29347 ! monocarboxylic acid amide is_a: CHEBI:33853 ! phenols is_a: CHEBI:35313 ! hexoside is_a: CHEBI:37912 ! hydroxycoumarin is_a: CHEBI:63367 ! monosaccharide derivative relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:50750 ! EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor relationship: has_role CHEBI:62868 ! hepatoprotective agent relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:71339 ! novobiocin(1-) [Term] id: CHEBI:28383 name: alpha,omega-dicarboxylic acid namespace: chebi_ontology alt_id: CHEBI:10197 alt_id: CHEBI:13780 alt_id: CHEBI:22361 subset: 3_STAR synonym: "alpha(omega)-Dicarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "alpha,omega-Dicarboxylic acid" EXACT [KEGG_COMPOUND] synonym: "alpha,omega-dicarboxylic acids" RELATED [ChEBI] synonym: "alphaomega-dicarboxylic acid" RELATED [UniProt] xref: KEGG:C04025 is_a: CHEBI:35692 ! dicarboxylic acid [Term] id: CHEBI:28422 name: 3-oxohexanoic acid namespace: chebi_ontology alt_id: CHEBI:1640 alt_id: CHEBI:20171 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "130.063" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "130.14180" RELATED MASS [ChEBI] synonym: "3-Oxohexanoate" RELATED [KEGG_COMPOUND] synonym: "3-Oxohexanoic acid" EXACT [KEGG_COMPOUND] synonym: "3-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "BDCLDNALSPBWPQ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "C6H10O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "CCCC(=O)CC(O)=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)" RELATED InChI [ChEBI] xref: KEGG:C02122 xref: LIPID_MAPS_instance:LMFA01060008 "LIPID MAPS" is_a: CHEBI:47881 ! 3-oxo monocarboxylic acid relationship: has_functional_parent CHEBI:30776 ! hexanoic acid [Term] id: CHEBI:28616 name: carbamic acid namespace: chebi_ontology alt_id: CHEBI:22504 alt_id: CHEBI:23002 alt_id: CHEBI:3386 alt_id: CHEBI:44573 def: "A one-carbon compound that is ammonia in which one of the hydrogens is replaced by a carboxy group. Although carbamic acid derivatives are common, carbamic acid itself has never been synthesised." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "61.016" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "61.04006" RELATED MASS [ChEBI] synonym: "Aminoameisensaeure" RELATED [ChEBI] synonym: "Aminoformic acid" RELATED [KEGG_COMPOUND] synonym: "Carbamate" RELATED [KEGG_COMPOUND] synonym: "CARBAMIC ACID" EXACT [PDBeChem] synonym: "Carbamic acid" EXACT [KEGG_COMPOUND] synonym: "carbamic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Carbamidsaeure" RELATED [ChEBI] synonym: "CH3NO2" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)" RELATED InChI [ChEBI] synonym: "KXDHJXZQYSOELW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "NC(O)=O" RELATED SMILES [ChEBI] xref: Beilstein:1734754 "Beilstein" xref: CAS:463-77-4 "ChemIDplus" xref: DrugBank:DB04261 xref: Gmelin:130345 "Gmelin" xref: KEGG:C01563 xref: PDBeChem:OUT xref: Wikipedia:Carbamic_acid is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:35605 ! carbon oxoacid is_a: CHEBI:64708 ! one-carbon compound relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:13941 ! carbamate [Term] id: CHEBI:28631 name: 3-phenylpropionic acid namespace: chebi_ontology alt_id: CHEBI:26002 alt_id: CHEBI:26005 alt_id: CHEBI:43112 alt_id: CHEBI:8103 def: "A monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "150.068" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "150.17450" RELATED MASS [ChEBI] synonym: "3-Phenyl-propionic acid" RELATED [KEGG_COMPOUND] synonym: "3-Phenylpropanoic acid" RELATED [KEGG_COMPOUND] synonym: "3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3-phenylpropionic acid" EXACT [KEGG_COMPOUND] synonym: "3-phenylpropionic acid" EXACT [ChemIDplus] synonym: "3-Phenylpropionsaeure" RELATED [ChEBI] synonym: "3PP" RELATED [DrugBank] synonym: "benzenepropanoic acid" RELATED [ChemIDplus] synonym: "benzenepropionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "benzylacetic acid" RELATED [ChemIDplus] synonym: "beta-phenylpropionic acid" RELATED [NIST_Chemistry_WebBook] synonym: "C9H10O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "dihydrocinnamic acid" RELATED [NIST_Chemistry_WebBook] synonym: "HYDROCINNAMIC ACID" RELATED [PDBeChem] synonym: "Hydrozimtsaeure" RELATED [ChEBI] synonym: "InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)" RELATED InChI [ChEBI] synonym: "OC(=O)CCc1ccccc1" RELATED SMILES [ChEBI] synonym: "Phenylpropanoate" RELATED [KEGG_COMPOUND] synonym: "XMIIGOLPHOKFCH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:907515 "Beilstein" xref: CAS:501-52-0 "KEGG COMPOUND" xref: DrugBank:DB02024 xref: ECMDB:ECMDB00764 xref: Gmelin:102198 "Gmelin" xref: HMDB:HMDB00764 xref: KEGG:C05629 xref: MetaCyc:3-PHENYLPROPIONATE xref: PDBeChem:HCI xref: PMID:18062653 "Europe PMC" xref: PMID:20972783 "Europe PMC" xref: PMID:23470767 "Europe PMC" xref: PMID:24216280 "Europe PMC" xref: Reaxys:907515 "Reaxys" xref: Wikipedia:Phenylpropanoic_acid is_a: CHEBI:22712 ! benzenes is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:30768 ! propionic acid relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:51057 ! 3-phenylpropionate [Term] id: CHEBI:28659 name: phosphorus atom namespace: chebi_ontology alt_id: CHEBI:26080 alt_id: CHEBI:8168 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "15P" RELATED [IUPAC] synonym: "30.97376" RELATED MASS [ChEBI] synonym: "30.974" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "[P]" RELATED SMILES [ChEBI] synonym: "fosforo" RELATED [ChEBI] synonym: "InChI=1S/P" RELATED InChI [ChEBI] synonym: "OAICVXFJPJFONN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "P" RELATED [IUPAC] synonym: "P" RELATED FORMULA [ChEBI] synonym: "P" RELATED [KEGG_COMPOUND] synonym: "Phosphor" RELATED [ChEBI] synonym: "phosphore" RELATED [ChEBI] synonym: "Phosphorus" RELATED [KEGG_COMPOUND] synonym: "phosphorus" EXACT IUPAC_NAME [IUPAC] synonym: "phosphorus" RELATED [ChEBI] xref: CAS:7723-14-0 "KEGG COMPOUND" xref: Gmelin:16235 "Gmelin" xref: KEGG:C06262 xref: WebElements:P is_a: CHEBI:25585 ! nonmetal atom is_a: CHEBI:33300 ! pnictogen relationship: has_role CHEBI:33937 ! macronutrient [Term] id: CHEBI:28681 name: N,N'-diacetylchitobiose namespace: chebi_ontology alt_id: CHEBI:3597 alt_id: CHEBI:701011 def: "The N,N'-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC] synonym: "424.169" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "424.40040" RELATED MASS [ChEBI] synonym: "C16H28N2O11" RELATED FORMULA [KEGG_COMPOUND] synonym: "CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O" RELATED SMILES [ChEBI] synonym: "CDOJPCSDOXYJJF-CBTAGEKQSA-N" RELATED InChIKey [ChEBI] synonym: "Chitobiose" RELATED [KEGG_COMPOUND] synonym: "Diacetylchitobiose" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1" RELATED InChI [ChEBI] synonym: "N,N'-Diacetylchitobiose" EXACT [KEGG_COMPOUND] synonym: "N,N'-diacetylchitobiose" EXACT [UniProt] xref: Beilstein:1443239 "Beilstein" xref: CAS:35061-50-8 "KEGG COMPOUND" xref: KEGG:C01674 xref: KEGG:G10336 xref: PMID:20056550 "ChEMBL" is_a: CHEBI:23101 ! N,N'-diacetylchitobioses relationship: has_functional_parent CHEBI:50675 ! beta-D-glucosaminyl-(1->4)-D-glucosamine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:28685 name: molybdenum atom namespace: chebi_ontology alt_id: CHEBI:25369 alt_id: CHEBI:49750 alt_id: CHEBI:6968 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "42Mo" RELATED [IUPAC] synonym: "95.94000" RELATED MASS [ChEBI] synonym: "97.905" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "[Mo]" RELATED SMILES [ChEBI] synonym: "InChI=1S/Mo" RELATED InChI [ChEBI] synonym: "Mo" RELATED [IUPAC] synonym: "Mo" RELATED FORMULA [KEGG_COMPOUND] synonym: "molibdeno" RELATED [ChEBI] synonym: "Molybdaen" RELATED [ChEBI] synonym: "molybdene" RELATED [ChEBI] synonym: "Molybdenum" RELATED [KEGG_COMPOUND] synonym: "molybdenum" EXACT IUPAC_NAME [IUPAC] synonym: "molybdenum" RELATED [ChEBI] synonym: "ZOKXTWBITQBERF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:7439-98-7 "ChemIDplus" xref: Gmelin:16205 "Gmelin" xref: KEGG:C00150 xref: WebElements:Mo is_a: CHEBI:33350 ! chromium group element atom relationship: has_role CHEBI:27027 ! micronutrient [Term] id: CHEBI:28694 name: copper atom namespace: chebi_ontology alt_id: CHEBI:23376 alt_id: CHEBI:3874 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "29Cu" RELATED [IUPAC] synonym: "62.930" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "63.54600" RELATED MASS [ChEBI] synonym: "[Cu]" RELATED SMILES [ChEBI] synonym: "cobre" RELATED [ChEBI] synonym: "Copper" RELATED [KEGG_COMPOUND] synonym: "copper" EXACT IUPAC_NAME [IUPAC] synonym: "copper" RELATED [ChEBI] synonym: "Cu" RELATED [ChEBI] synonym: "Cu" RELATED [IUPAC] synonym: "Cu" RELATED FORMULA [KEGG_COMPOUND] synonym: "cuivre" RELATED [ChEBI] synonym: "cuprum" RELATED [IUPAC] synonym: "InChI=1S/Cu" RELATED InChI [ChEBI] synonym: "Kupfer" RELATED [ChEBI] synonym: "RYGMFSIKBFXOCR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:7440-50-8 "KEGG COMPOUND" xref: Gmelin:16269 "Gmelin" xref: KEGG:C00070 xref: WebElements:Cu is_a: CHEBI:33366 ! copper group element atom relationship: has_role CHEBI:27027 ! micronutrient relationship: has_role CHEBI:76971 ! Escherichia coli metabolite [Term] id: CHEBI:28757 name: fructose namespace: chebi_ontology alt_id: CHEBI:24104 alt_id: CHEBI:24110 alt_id: CHEBI:5172 def: "A ketohexose that is an isomer of glucose." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "180.15588" RELATED MASS [ChEBI] synonym: "arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC] synonym: "arabino-Hexulose" RELATED [KEGG_COMPOUND] synonym: "C6H12O6" RELATED FORMULA [ChEBI] synonym: "Fru" RELATED [JCBN] synonym: "Fruchtzucker" RELATED [ChEBI] synonym: "Fructose" EXACT [KEGG_COMPOUND] synonym: "fructose" EXACT IUPAC_NAME [IUPAC] synonym: "Fruktose" RELATED [ChEBI] xref: CAS:30237-26-4 "ChemIDplus" xref: DrugBank:DB04173 xref: KEGG:C01496 xref: Wikipedia:Fructose is_a: CHEBI:24973 ! ketohexose relationship: has_role CHEBI:78675 ! fundamental metabolite [Term] id: CHEBI:28800 name: N-acetylgalactosamine namespace: chebi_ontology alt_id: CHEBI:21600 alt_id: CHEBI:7201 subset: 3_STAR synonym: "2-Acetamido-2-deoxygalactose" RELATED [KEGG_COMPOUND] synonym: "2-acetamido-2-deoxygalactose" EXACT IUPAC_NAME [IUPAC] synonym: "C8H15NO6" RELATED FORMULA [ChEBI] synonym: "GalNAc" RELATED [KEGG_COMPOUND] synonym: "N-Acetylchondrosamine" RELATED [KEGG_COMPOUND] synonym: "N-Acetylgalactosamine" EXACT [KEGG_COMPOUND] xref: CAS:1811-31-0 "KEGG COMPOUND" xref: KEGG:C01074 is_a: CHEBI:21655 ! N-acylgalactosamine relationship: has_role CHEBI:75771 ! mouse metabolite [Term] id: CHEBI:28802 name: flavonols namespace: chebi_ontology alt_id: CHEBI:13639 alt_id: CHEBI:24052 alt_id: CHEBI:71969 def: "Any hydroxyflavone in which is the ring hydrogen at position 3 of the heterocyclic ring is replaced by a hydroxy group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "228.993" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "229.16660" RELATED MASS [ChEBI] synonym: "3-hydroxyflavones" RELATED [ChEBI] synonym: "a flavonol" RELATED [UniProt] synonym: "C15HO3R9" RELATED FORMULA [ChEBI] synonym: "Oc1c(oc2c([*])c([*])c([*])c([*])c2c1=O)-c1c([*])c([*])c([*])c([*])c1[*]" RELATED SMILES [ChEBI] xref: MetaCyc:Flavonols xref: Wikipedia:Flavonol is_a: CHEBI:24698 ! hydroxyflavone relationship: is_conjugate_acid_of CHEBI:58588 ! flavonol oxoanion [Term] id: CHEBI:28834 name: deoxycholic acid namespace: chebi_ontology alt_id: CHEBI:1687 alt_id: CHEBI:23616 alt_id: CHEBI:42317 def: "A bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively." [] subset: 3_STAR synonym: "(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID" RELATED [PDBeChem] synonym: "(3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid" RELATED [ChemIDplus] synonym: "0" RELATED CHARGE [ChEBI] synonym: "392.293" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "392.57200" RELATED MASS [ChEBI] synonym: "3alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3alpha,12alpha-Dihydroxy-5beta-cholanic acid" RELATED [KEGG_COMPOUND] synonym: "7alpha-deoxycholic acid" RELATED [ChemIDplus] synonym: "[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2" RELATED SMILES [ChEBI] synonym: "C24H40O4" RELATED FORMULA [KEGG_COMPOUND] synonym: "Deoxycholic acid" EXACT [KEGG_COMPOUND] synonym: "desoxycholic acid" RELATED [ChemIDplus] synonym: "Desoxycholsaeure" RELATED [ChEBI] synonym: "InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1" RELATED InChI [ChEBI] synonym: "KXGVEGMKQFWNSR-LLQZFEROSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:3219882 "ChemIDplus" xref: CAS:83-44-3 "ChemIDplus" xref: Drug_Central:4988 "DrugCentral" xref: DrugBank:DB03619 xref: Gmelin:670078 "Gmelin" xref: KEGG:C04483 xref: KNApSAcK:C00030117 xref: LINCS:LSM-5529 xref: LIPID_MAPS_instance:LMST04010040 "LIPID MAPS" xref: PDBeChem:DXC is_a: CHEBI:131620 ! C24-steroid is_a: CHEBI:23775 ! dihydroxy-5beta-cholanic acid is_a: CHEBI:3098 ! bile acid relationship: has_role CHEBI:85234 ! human blood serum metabolite relationship: is_conjugate_acid_of CHEBI:23614 ! deoxycholate [Term] id: CHEBI:28837 name: octanoic acid namespace: chebi_ontology alt_id: CHEBI:25648 alt_id: CHEBI:3373 alt_id: CHEBI:44501 def: "A straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-heptanecarboxylic acid" RELATED [ChemIDplus] synonym: "144.115" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "144.21140" RELATED MASS [ChEBI] synonym: "8:0" RELATED [ChEBI] synonym: "Acide octanoique" RELATED [ChemIDplus] synonym: "acide octanoique" RELATED INN [WHO_MedNet] synonym: "Acido octanoico" RELATED [ChemIDplus] synonym: "acido octanoico" RELATED INN [WHO_MedNet] synonym: "Acidum octanocium" RELATED [ChemIDplus] synonym: "acidum octanoicum" RELATED INN [WHO_MedNet] synonym: "C8:0" RELATED [ChEBI] synonym: "C8H16O2" RELATED FORMULA [ChEBI] synonym: "Caprylic acid" RELATED [KEGG_COMPOUND] synonym: "CCCCCCCC(O)=O" RELATED SMILES [ChEBI] synonym: "CH3-[CH2]6-COOH" RELATED [IUPAC] synonym: "InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)" RELATED InChI [ChEBI] synonym: "Kaprylsaeure" RELATED [ChEBI] synonym: "n-caprylic acid" RELATED [ChemIDplus] synonym: "n-octanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-octoic acid" RELATED [ChemIDplus] synonym: "n-octylic acid" RELATED [ChemIDplus] synonym: "Octanoic acid" EXACT [KEGG_COMPOUND] synonym: "octanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "octanoic acid" RELATED INN [WHO_MedNet] synonym: "OCTANOIC ACID (CAPRYLIC ACID)" RELATED [PDBeChem] synonym: "Octansaeure" RELATED [ChEBI] synonym: "octoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Octylic acid" RELATED [KEGG_COMPOUND] synonym: "WWZKQHOCKIZLMA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1747180 "Beilstein" xref: CAS:124-07-2 "KEGG COMPOUND" xref: colombos:OCTANOIC_ACID xref: Drug_Central:3998 "DrugCentral" xref: DrugBank:DB04519 xref: Gmelin:142966 "Gmelin" xref: HMDB:HMDB00482 xref: KEGG:C06423 xref: KEGG:D05220 xref: KNApSAcK:C00001231 xref: LIPID_MAPS_instance:LMFA01010008 "LIPID MAPS" xref: MetaCyc:CPD-195 xref: PDBeChem:OCA xref: PMID:16162522 "Europe PMC" xref: PMID:16872526 "Europe PMC" xref: PMID:19096058 "Europe PMC" xref: Reaxys:1747180 "Reaxys" xref: Wikipedia:Caprylic_acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:25646 ! octanoate [Term] id: CHEBI:28847 name: D-fucose namespace: chebi_ontology alt_id: CHEBI:20941 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "164.15648" RELATED MASS [ChEBI] synonym: "6-deoxy-D-galactose" EXACT IUPAC_NAME [IUPAC] synonym: "C6H12O5" RELATED FORMULA [ChEBI] synonym: "D-Fuc" RELATED [JCBN] synonym: "D-fucose" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33984 ! fucose [Term] id: CHEBI:28868 name: fatty acid anion namespace: chebi_ontology alt_id: CHEBI:13634 alt_id: CHEBI:24022 alt_id: CHEBI:4985 def: "The conjugate base of a fatty acid, arising from deprotonation of the carboxylic acid group of the corresponding fatty acid." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "43.990" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "44.00950" RELATED MASS [ChEBI] synonym: "[O-]C([*])=O" RELATED SMILES [ChEBI] synonym: "a fatty acid" RELATED [UniProt] synonym: "acido graso anionico" RELATED [ChEBI] synonym: "acidos grasos anionicos" RELATED [ChEBI] synonym: "Alkanate" RELATED [KEGG_COMPOUND] synonym: "anion de l'acide gras" RELATED [ChEBI] synonym: "CO2R" RELATED FORMULA [ChEBI] synonym: "Fatty acid anion" EXACT [KEGG_COMPOUND] synonym: "fatty acid anions" RELATED [ChEBI] synonym: "Fettsaeureanion" RELATED [ChEBI] synonym: "Fettsaeureanionen" RELATED [ChEBI] xref: KEGG:C02403 xref: PMID:18628202 "Europe PMC" is_a: CHEBI:18059 ! lipid is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: is_conjugate_base_of CHEBI:35366 ! fatty acid [Term] id: CHEBI:28869 name: menadione namespace: chebi_ontology alt_id: CHEBI:27304 alt_id: CHEBI:46306 alt_id: CHEBI:6747 def: "A member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone which is substituted at position 2 by a methyl group. It is used as a nutritional supplement and for the treatment of hypoprothrombinemia." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "172.052" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "172.18002" RELATED MASS [ChEBI] synonym: "2-methyl-1,4-naphthalenedione" RELATED [ChemIDplus] synonym: "2-Methyl-1,4-naphthochinon" RELATED [ChemIDplus] synonym: "2-Methyl-1,4-naphthoquinone" RELATED [KEGG_COMPOUND] synonym: "2-methylnaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC] synonym: "C11H8O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "CC1=CC(=O)c2ccccc2C1=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3" RELATED InChI [ChEBI] synonym: "MENADIONE" EXACT [PDBeChem] synonym: "Menadione" EXACT [KEGG_COMPOUND] synonym: "menadione" EXACT [UniProt] synonym: "MJVAVZPDRWSRRC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Vitamin K3" RELATED [KEGG_COMPOUND] xref: CAS:58-27-5 "ChemIDplus" xref: Drug_Central:1683 "DrugCentral" xref: DrugBank:DB00170 xref: HMDB:HMDB01892 xref: KEGG:C05377 xref: KEGG:D02335 xref: LINCS:LSM-3755 xref: PDBeChem:VK3 xref: PMID:13779073 "Europe PMC" xref: PMID:15052609 "Europe PMC" xref: PMID:16469140 "Europe PMC" xref: PMID:1650428 "Europe PMC" xref: PMID:28166217 "Europe PMC" xref: PMID:9380028 "Europe PMC" xref: Reaxys:1908453 "Reaxys" xref: Wikipedia:Menadione is_a: CHEBI:132142 ! 1,4-naphthoquinones relationship: has_role CHEBI:50733 ! nutraceutical [Term] id: CHEBI:28885 name: butan-1-ol namespace: chebi_ontology alt_id: CHEBI:22936 alt_id: CHEBI:39632 alt_id: CHEBI:612 def: "A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-BUTANOL" RELATED [PDBeChem] synonym: "1-Butanol" RELATED [KEGG_COMPOUND] synonym: "1-butyl alcohol" RELATED [NIST_Chemistry_WebBook] synonym: "1-hydroxybutane" RELATED [NIST_Chemistry_WebBook] synonym: "74.073" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "74.12160" RELATED MASS [ChEBI] synonym: "BuOH" RELATED [IUPAC] synonym: "butan-1-ol" EXACT IUPAC_NAME [IUPAC] synonym: "butan-1-ol" EXACT [UniProt] synonym: "C4H10O" RELATED FORMULA [KEGG_COMPOUND] synonym: "CCCCO" RELATED SMILES [ChEBI] synonym: "InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3" RELATED InChI [ChEBI] synonym: "LRHPLDYGYMQRHN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "n-butan-1-ol" RELATED [NIST_Chemistry_WebBook] synonym: "n-Butanol" RELATED [KEGG_COMPOUND] synonym: "n-butyl alcohol" RELATED [ChemIDplus] synonym: "n-Butylalkohol" RELATED [ChEBI] synonym: "propyl carbinol" RELATED [ChemIDplus] xref: Beilstein:969148 "Beilstein" xref: CAS:71-36-3 "ChemIDplus" xref: colombos:BUTANOL xref: DrugBank:DB02145 xref: Gmelin:25753 "Gmelin" xref: HMDB:HMDB04327 xref: KEGG:C06142 xref: KEGG:D03200 xref: MetaCyc:BUTANOL xref: PDBeChem:1BO xref: PMID:23980702 "Europe PMC" xref: PMID:7096503 "Europe PMC" xref: Reaxys:969148 "Reaxys" xref: Wikipedia:N-Butanol is_a: CHEBI:15734 ! primary alcohol is_a: CHEBI:50584 ! alkyl alcohol relationship: has_role CHEBI:48356 ! protic solvent relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:28938 name: ammonium namespace: chebi_ontology alt_id: CHEBI:22534 alt_id: CHEBI:49783 alt_id: CHEBI:7435 def: "An onium cation obtained by protonation of ammonia." [] subset: 3_STAR synonym: "+1" RELATED CHARGE [ChEBI] synonym: "18.034" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "18.03850" RELATED MASS [ChEBI] synonym: "[H][N+]([H])([H])[H]" RELATED SMILES [ChEBI] synonym: "[NH4](+)" RELATED [MolBase] synonym: "ammonium" EXACT IUPAC_NAME [IUPAC] synonym: "ammonium" EXACT [ChEBI] synonym: "AMMONIUM ION" RELATED [PDBeChem] synonym: "Ammonium(1+)" RELATED [ChemIDplus] synonym: "azanium" EXACT IUPAC_NAME [IUPAC] synonym: "H4N" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/H3N/h1H3/p+1" RELATED InChI [ChEBI] synonym: "NH4(+)" RELATED [UniProt] synonym: "NH4(+)" RELATED [IUPAC] synonym: "NH4+" RELATED [KEGG_COMPOUND] synonym: "QGZKDVFQNNGYKY-UHFFFAOYSA-O" RELATED InChIKey [ChEBI] xref: CAS:14798-03-9 "NIST Chemistry WebBook" xref: Gmelin:84 "Gmelin" xref: KEGG:C01342 xref: MetaCyc:AMMONIUM xref: MolBase:929 xref: PDBeChem:NH4 xref: PMID:11319011 "Europe PMC" xref: PMID:11341317 "Europe PMC" xref: PMID:12096804 "Europe PMC" xref: PMID:14512268 "Europe PMC" xref: PMID:14879753 "Europe PMC" xref: PMID:16345391 "Europe PMC" xref: PMID:16903292 "Europe PMC" xref: PMID:17392693 "Europe PMC" xref: PMID:18515490 "Europe PMC" xref: PMID:19199063 "Europe PMC" xref: PMID:19596600 "Europe PMC" xref: PMID:19682559 "Europe PMC" xref: PMID:19716251 "Europe PMC" xref: PMID:21993530 "Europe PMC" xref: PMID:22265469 "Europe PMC" xref: PMID:22524020 "Europe PMC" xref: PMID:22562341 "Europe PMC" xref: PMID:22631217 "Europe PMC" xref: Reaxys:16093784 "Reaxys" xref: Wikipedia:Ammonium is_a: CHEBI:35106 ! nitrogen hydride is_a: CHEBI:35274 ! ammonium ion is_a: CHEBI:50313 ! onium cation is_a: CHEBI:60242 ! monovalent inorganic cation relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:16134 ! ammonia [Term] id: CHEBI:28963 name: amino sugar namespace: chebi_ontology alt_id: CHEBI:22481 alt_id: CHEBI:22530 alt_id: CHEBI:2662 def: "Any sugar having one or more alcoholic hydroxy groups replaced by substituted or unsubstituted amino groups." [] subset: 3_STAR synonym: "amino sugars" RELATED [ChEBI] synonym: "aminosugar" RELATED [ChEBI] synonym: "Aminosugars" RELATED [KEGG_COMPOUND] xref: KEGG:C05383 xref: PMID:18424273 "Europe PMC" xref: PMID:9056391 "Europe PMC" is_a: CHEBI:63299 ! carbohydrate derivative [Term] id: CHEBI:28965 name: dicarboxylic acid dianion namespace: chebi_ontology alt_id: CHEBI:13632 alt_id: CHEBI:23688 alt_id: CHEBI:23689 alt_id: CHEBI:38711 def: "A carboxylic acid dianion obtained by deprotonation of both carboxy groups of any dicarboxylic acid." [] subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "87.980" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "[O-]C(=O)[*]C([O-])=O" RELATED SMILES [ChEBI] synonym: "a dicarboxylate" RELATED [UniProt] synonym: "C2O4R" RELATED FORMULA [ChEBI] synonym: "dicarboxylate" RELATED [ChEBI] synonym: "dicarboxylates" RELATED [ChEBI] synonym: "dicarboxylic acid dianion" EXACT [ChEBI] synonym: "dicarboxylic acid dianions" RELATED [ChEBI] is_a: CHEBI:35693 ! dicarboxylic acid anion is_a: CHEBI:38716 ! carboxylic acid dianion [Term] id: CHEBI:28971 name: ampicillin namespace: chebi_ontology alt_id: CHEBI:22536 alt_id: CHEBI:2683 alt_id: CHEBI:40648 alt_id: CHEBI:45042 def: "A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group." [] subset: 3_STAR synonym: "(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC] synonym: "(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID" RELATED [PDBeChem] synonym: "(2S,6R)-6-{[(2R)-2-amino-2-phenylethanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [PDBeChem] synonym: "0" RELATED CHARGE [ChEBI] synonym: "349.110" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "349.40500" RELATED MASS [ChEBI] synonym: "6-(D-(2-amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid" RELATED [ChemIDplus] synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI] synonym: "ABPC" RELATED [ChEBI] synonym: "aminobenzylpenicillin" RELATED [DrugBank] synonym: "AMP" RELATED [ChEBI] synonym: "ampicilina" RELATED INN [ChemIDplus] synonym: "Ampicillin" EXACT [KEGG_COMPOUND] synonym: "ampicillin" RELATED INN [ChemIDplus] synonym: "ampicillin acid" RELATED [DrugBank] synonym: "ampicillin anhydrous" RELATED [DrugBank] synonym: "ampicilline" RELATED INN [ChemIDplus] synonym: "ampicillinum" RELATED INN [ChemIDplus] synonym: "Anhydrous ampicillin" RELATED [KEGG_COMPOUND] synonym: "AP" RELATED [ChEBI] synonym: "AVKUERGKIZMTKX-NJBDSQKTSA-N" RELATED InChIKey [ChEBI] synonym: "C16H19N3O4S" RELATED FORMULA [ChEBI] synonym: "D-(-)-6-(alpha-aminophenylacetamido)penicillanic acid" RELATED [ChemIDplus] synonym: "D-(-)-ampicillin" RELATED [ChemIDplus] synonym: "InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1" RELATED InChI [ChEBI] xref: Beilstein:4300240 "Beilstein" xref: CAS:69-53-4 "ChemIDplus" xref: colombos:AMPICILIN xref: Drug_Central:198 "DrugCentral" xref: DrugBank:DB00415 xref: HMDB:HMDB14559 xref: KEGG:C06574 xref: KEGG:D00204 xref: LINCS:LSM-5761 xref: Patent:GB902703 xref: Patent:US2985648 xref: Patent:US3157640 xref: PDB:1H8S xref: PDBeChem:AIC xref: PDBeChem:PN1 xref: PMID:10930630 "Europe PMC" xref: PMID:12562703 "Europe PMC" xref: PMID:12569987 "Europe PMC" xref: PMID:12833570 "Europe PMC" xref: PMID:14139119 "Europe PMC" xref: PMID:14455820 "Europe PMC" xref: PMID:15768449 "Europe PMC" xref: PMID:16033609 "Europe PMC" xref: PMID:18611716 "Europe PMC" xref: PMID:19967069 "Europe PMC" xref: PMID:2083978 "Europe PMC" xref: PMID:23568176 "Europe PMC" xref: PMID:23861268 "Europe PMC" xref: PMID:24474427 "Europe PMC" xref: PMID:24666465 "Europe PMC" xref: PMID:25998949 "Europe PMC" xref: PMID:28543395 "Europe PMC" xref: PMID:6176550 "Europe PMC" xref: PMID:8020088 "Europe PMC" xref: PMID:9433938 "Europe PMC" xref: Reaxys:4300240 "Reaxys" xref: Wikipedia:Ampicillin is_a: CHEBI:17334 ! penicillin relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:50658 ! ampicillin(1-) [Term] id: CHEBI:28976 name: carbonic acid namespace: chebi_ontology alt_id: CHEBI:13351 alt_id: CHEBI:23017 alt_id: CHEBI:23744 alt_id: CHEBI:3401 subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "62.000" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "62.02478" RELATED MASS [ChEBI] synonym: "[CO(OH)2]" RELATED [IUPAC] synonym: "BVKZGUZCCUSVTD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Carbonic acid" EXACT [KEGG_COMPOUND] synonym: "carbonic acid" EXACT [UniProt] synonym: "carbonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "CH2O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "Dihydrogen carbonate" RELATED [KEGG_COMPOUND] synonym: "dihydroxidooxidocarbon" EXACT IUPAC_NAME [IUPAC] synonym: "H2CO3" RELATED [KEGG_COMPOUND] synonym: "H2CO3" RELATED [IUPAC] synonym: "InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)" RELATED InChI [ChEBI] synonym: "Koehlensaeure" RELATED [ChEBI] synonym: "OC(O)=O" RELATED SMILES [ChEBI] xref: CAS:463-79-6 "KEGG COMPOUND" xref: Gmelin:25554 "Gmelin" xref: KEGG:C01353 xref: PDBeChem:CO3 is_a: CHEBI:35605 ! carbon oxoacid is_a: CHEBI:36961 ! chalcocarbonic acid relationship: has_role CHEBI:75771 ! mouse metabolite relationship: is_conjugate_acid_of CHEBI:17544 ! hydrogencarbonate [Term] id: CHEBI:28997 name: 2'-deoxyinosine namespace: chebi_ontology alt_id: CHEBI:19248 alt_id: CHEBI:23629 alt_id: CHEBI:39841 alt_id: CHEBI:43293 alt_id: CHEBI:43436 alt_id: CHEBI:4413 def: "A purine 2'-deoxyribonucleoside that is inosine in which the hydroxy group at position 2' is replaced by a hydrogen." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2'-deoxyinosine" EXACT IUPAC_NAME [IUPAC] synonym: "2'-deoxyinosine" EXACT [UniProt] synonym: "252.086" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "252.22684" RELATED MASS [ChEBI] synonym: "9-(2-deoxy-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol" RELATED [IUPAC] synonym: "9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-9H-purin-6-ol" EXACT IUPAC_NAME [IUPAC] synonym: "C10H12N4O4" RELATED FORMULA [KEGG_COMPOUND] synonym: "Deoxyinosine" RELATED [ChemIDplus] synonym: "Deoxyinosine" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1" RELATED InChI [ChEBI] synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O" RELATED SMILES [ChEBI] synonym: "VGONTNSXDCQUGY-RRKCRQDMSA-N" RELATED InChIKey [ChEBI] xref: CAS:890-38-0 "KEGG COMPOUND" xref: DrugBank:DB02380 xref: HMDB:HMDB00071 xref: KEGG:C05512 xref: MetaCyc:DEOXYINOSINE xref: PMID:23408659 "Europe PMC" xref: PMID:24292023 "Europe PMC" xref: Reaxys:1011821 "Reaxys" xref: YMDB:YMDB00659 is_a: CHEBI:19254 ! purine 2'-deoxyribonucleoside relationship: has_functional_parent CHEBI:17596 ! inosine relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:29016 name: arginine namespace: chebi_ontology alt_id: CHEBI:22616 alt_id: CHEBI:2643 def: "An alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "174.112" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "174.20112" RELATED MASS [ChEBI] synonym: "2-amino-5-(carbamimidamido)pentanoic acid" RELATED [IUPAC] synonym: "2-amino-5-guanidinopentanoic acid" RELATED [JCBN] synonym: "2-Amino-5-guanidinovaleric acid" RELATED [KEGG_COMPOUND] synonym: "Arginin" RELATED [ChEBI] synonym: "Arginine" EXACT [KEGG_COMPOUND] synonym: "arginine" EXACT IUPAC_NAME [IUPAC] synonym: "C6H14N4O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "Harg" RELATED [IUPAC] synonym: "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)" RELATED InChI [ChEBI] synonym: "NC(CCCNC(N)=N)C(O)=O" RELATED SMILES [ChEBI] synonym: "ODKSFYDXXFIFQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1725411 "Beilstein" xref: CAS:7200-25-1 "ChemIDplus" xref: colombos:ARGININE xref: KEGG:C02385 xref: PMID:10848923 "Europe PMC" xref: Reaxys:1725411 "Reaxys" xref: Wikipedia:L-Arginine is_a: CHEBI:24436 ! guanidines is_a: CHEBI:33704 ! alpha-amino acid relationship: has_part CHEBI:50340 ! 3-carbamimidamidopropyl group relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:32695 ! argininate relationship: is_conjugate_base_of CHEBI:32696 ! argininium(1+) property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N4O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "ODKSFYDXXFIFQN-UHFFFAOYSA-N" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "174.20112" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "174.112" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(CCCNC(N)=N)C(O)=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:29033 name: iron(2+) namespace: chebi_ontology alt_id: CHEBI:13319 alt_id: CHEBI:13321 alt_id: CHEBI:21129 alt_id: CHEBI:24876 alt_id: CHEBI:34754 alt_id: CHEBI:49599 subset: 3_STAR synonym: "+2" RELATED CHARGE [ChEBI] synonym: "55.84500" RELATED MASS [ChEBI] synonym: "55.935" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "[Fe++]" RELATED SMILES [ChEBI] synonym: "CWYNVVGOOAEACU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Fe" RELATED FORMULA [KEGG_COMPOUND] synonym: "FE (II) ION" RELATED [PDBeChem] synonym: "Fe(2+)" RELATED [UniProt] synonym: "Fe(II)" RELATED [KEGG_COMPOUND] synonym: "Fe2+" RELATED [KEGG_COMPOUND] synonym: "Ferrous ion" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/Fe/q+2" RELATED InChI [ChEBI] synonym: "iron ion(2+)" RELATED [ChemIDplus] synonym: "Iron(2+)" EXACT [KEGG_COMPOUND] synonym: "iron(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "iron(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "iron(II) cation" EXACT IUPAC_NAME [IUPAC] xref: CAS:15438-31-0 "ChemIDplus" xref: Gmelin:6845 "Gmelin" xref: KEGG:C14818 xref: PDBeChem:FE2 is_a: CHEBI:24875 ! iron cation is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:60240 ! divalent metal cation relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:29034 name: iron(3+) namespace: chebi_ontology alt_id: CHEBI:13320 alt_id: CHEBI:21130 alt_id: CHEBI:24877 alt_id: CHEBI:34755 alt_id: CHEBI:49595 subset: 3_STAR synonym: "+3" RELATED CHARGE [ChEBI] synonym: "55.84500" RELATED MASS [ChEBI] synonym: "55.935" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "[Fe+3]" RELATED SMILES [ChEBI] synonym: "Fe" RELATED FORMULA [KEGG_COMPOUND] synonym: "FE (III) ION" RELATED [PDBeChem] synonym: "Fe(3+)" RELATED [IUPAC] synonym: "Fe(3+)" RELATED [UniProt] synonym: "Fe(III)" RELATED [KEGG_COMPOUND] synonym: "Fe3+" RELATED [KEGG_COMPOUND] synonym: "Ferric ion" RELATED [KEGG_COMPOUND] synonym: "ferric iron" RELATED [ChEBI] synonym: "InChI=1S/Fe/q+3" RELATED InChI [ChEBI] synonym: "Iron(3+)" EXACT [KEGG_COMPOUND] synonym: "iron(3+)" EXACT IUPAC_NAME [IUPAC] synonym: "iron(3+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "iron(III) cation" EXACT IUPAC_NAME [IUPAC] synonym: "iron, ion (Fe(3+))" RELATED [ChemIDplus] synonym: "VTLYFUHAOXGGBS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:20074-52-6 "ChemIDplus" xref: Gmelin:15986 "Gmelin" xref: KEGG:C14819 xref: PDBeChem:FE is_a: CHEBI:24875 ! iron cation is_a: CHEBI:27153 ! monoatomic trication relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:29035 name: manganese(2+) namespace: chebi_ontology alt_id: CHEBI:21435 alt_id: CHEBI:25156 alt_id: CHEBI:49749 def: "A divalent metal cation in which the metal is manganese." [] subset: 3_STAR synonym: "+2" RELATED CHARGE [ChEBI] synonym: "54.938" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "54.93805" RELATED MASS [ChEBI] synonym: "[Mn++]" RELATED SMILES [ChEBI] synonym: "InChI=1S/Mn/q+2" RELATED InChI [ChEBI] synonym: "MANGANESE (II) ION" RELATED [PDBeChem] synonym: "manganese(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "manganese(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "manganese(II)" RELATED [ChemIDplus] synonym: "manganese(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "manganese, ion (Mn2+)" RELATED [ChemIDplus] synonym: "manganous ion" RELATED [ChemIDplus] synonym: "Mn" RELATED FORMULA [ChEBI] synonym: "Mn(2+)" RELATED [ChEBI] synonym: "Mn(2+)" RELATED [UniProt] synonym: "Mn(II)" RELATED [ChEBI] synonym: "Mn2+" RELATED [ChEBI] synonym: "WAEMQWOKJMHJLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:16397-91-4 "ChemIDplus" xref: Gmelin:6858 "Gmelin" xref: PDBeChem:MN is_a: CHEBI:25155 ! manganese cation is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:60240 ! divalent metal cation [Term] id: CHEBI:29036 name: copper(2+) namespace: chebi_ontology alt_id: CHEBI:20882 alt_id: CHEBI:23380 alt_id: CHEBI:49550 def: "An ion of copper carrying a double positive charge." [] subset: 3_STAR synonym: "+2" RELATED CHARGE [ChEBI] synonym: "62.930" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "63.54600" RELATED MASS [ChEBI] synonym: "[Cu++]" RELATED SMILES [ChEBI] synonym: "COPPER (II) ION" RELATED [PDBeChem] synonym: "copper(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "copper(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "copper(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "copper(II) cation" RELATED [ChEBI] synonym: "copper, ion (Cu2+)" RELATED [ChemIDplus] synonym: "Cu" RELATED FORMULA [ChEBI] synonym: "Cu(2+)" RELATED [UniProt] synonym: "Cu(II)" RELATED [ChEBI] synonym: "Cu2+" RELATED [ChEBI] synonym: "cupric ion" RELATED [ChEBI] synonym: "InChI=1S/Cu/q+2" RELATED InChI [ChEBI] synonym: "JPVYNHNXODAKFH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:15158-11-9 "ChemIDplus" xref: Gmelin:6855 "Gmelin" xref: PDBeChem:CU xref: PMID:23900424 "Europe PMC" xref: PMID:24168430 "Europe PMC" xref: Reaxys:3587177 "Reaxys" is_a: CHEBI:23378 ! copper cation is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:60240 ! divalent metal cation [Term] id: CHEBI:29067 name: carboxylic acid anion namespace: chebi_ontology alt_id: CHEBI:13626 alt_id: CHEBI:13945 alt_id: CHEBI:23026 alt_id: CHEBI:58657 def: "The conjugate base formed when the carboxy group of a carboxylic acid is deprotonated." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "43.990" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "44.00950" RELATED MASS [ChEBI] synonym: "[O-]C([*])=O" RELATED SMILES [ChEBI] synonym: "a carboxylate" RELATED [UniProt] synonym: "carboxylic acid anions" RELATED [ChEBI] synonym: "carboxylic anions" RELATED [ChEBI] synonym: "CO2R" RELATED FORMULA [ChEBI] is_a: CHEBI:25696 ! organic anion is_a: CHEBI:35406 ! oxoanion relationship: is_conjugate_base_of CHEBI:33575 ! carboxylic acid property_value: http://purl.obolibrary.org/obo/chebi/formula "CO2R" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "44.00950" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "43.990" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "[O-]C([*])=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:29073 name: L-ascorbic acid namespace: chebi_ontology alt_id: CHEBI:21240 alt_id: CHEBI:2868 alt_id: CHEBI:40892 alt_id: CHEBI:43473 def: "The L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate." [] subset: 3_STAR synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "176.032" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "176.12410" RELATED MASS [ChEBI] synonym: "[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO" RELATED SMILES [ChEBI] synonym: "acide ascorbique" RELATED INN [ChemIDplus] synonym: "acido ascorbico" RELATED INN [ChemIDplus] synonym: "acidum ascorbicum" RELATED INN [ChemIDplus] synonym: "acidum ascorbinicum" RELATED [ChemIDplus] synonym: "Ascoltin" RELATED BRAND_NAME [KEGG_DRUG] synonym: "ASCORBIC ACID" RELATED [PDBeChem] synonym: "Ascorbic acid" RELATED [KEGG_COMPOUND] synonym: "ascorbic acid" RELATED INN [KEGG_DRUG] synonym: "Ascorbicap" RELATED [KEGG_DRUG] synonym: "Ascorbinsaeure" RELATED [ChEBI] synonym: "C6H8O6" RELATED FORMULA [KEGG_COMPOUND] synonym: "CIWBSHSKHKDKBQ-JLAZNSOCSA-N" RELATED InChIKey [ChEBI] synonym: "E 300" RELATED [ChEBI] synonym: "E-300" RELATED [ChEBI] synonym: "E300" RELATED [ChEBI] synonym: "InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1" RELATED InChI [ChEBI] synonym: "L-(+)-ascorbic acid" RELATED [NIST_Chemistry_WebBook] synonym: "L-Ascorbate" RELATED [KEGG_COMPOUND] synonym: "L-Ascorbic acid" EXACT [KEGG_COMPOUND] synonym: "L-threo-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC] synonym: "Vitamin C" RELATED [KEGG_COMPOUND] xref: Beilstein:84272 "Beilstein" xref: CAS:50-81-7 "NIST Chemistry WebBook" xref: Drug_Central:4072 "DrugCentral" xref: DrugBank:DB00126 xref: Gmelin:4087 "Gmelin" xref: HMDB:HMDB00044 xref: KEGG:C00072 xref: KEGG:D00018 xref: KNApSAcK:C00001179 xref: MetaCyc:ASCORBATE xref: PDBeChem:ASC xref: PMID:12569111 "Europe PMC" xref: PMID:15949874 "Europe PMC" xref: PMID:17253561 "Europe PMC" xref: PMID:17636648 "Europe PMC" xref: PMID:18813862 "Europe PMC" xref: PMID:19273781 "Europe PMC" xref: PMID:19692922 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:491997 "Europe PMC" xref: PMID:9506998 "Europe PMC" xref: Reaxys:84272 "Reaxys" xref: Wikipedia:Ascorbic_Acid is_a: CHEBI:22652 ! ascorbic acid relationship: has_role CHEBI:21241 ! vitamin C relationship: has_role CHEBI:23354 ! coenzyme relationship: has_role CHEBI:64577 ! flour treatment agent relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77962 ! food antioxidant relationship: is_conjugate_acid_of CHEBI:38290 ! L-ascorbate relationship: is_enantiomer_of CHEBI:51384 ! D-ascorbic acid [Term] id: CHEBI:29075 name: mononucleotide namespace: chebi_ontology alt_id: CHEBI:14616 alt_id: CHEBI:25404 alt_id: CHEBI:6983 subset: 3_STAR synonym: "0" RELATED CHARGE [KEGG_COMPOUND] synonym: "213.016" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "213.103" RELATED MASS [KEGG_COMPOUND] synonym: "C5H10O7PR" RELATED FORMULA [KEGG_COMPOUND] synonym: "Mononucleotide" EXACT [KEGG_COMPOUND] synonym: "mononucleotides" RELATED [ChEBI] xref: KEGG:C02171 is_a: CHEBI:36976 ! nucleotide [Term] id: CHEBI:29101 name: sodium(1+) namespace: chebi_ontology alt_id: CHEBI:26717 alt_id: CHEBI:49766 alt_id: CHEBI:9175 def: "A monoatomic monocation obtained from sodium." [] subset: 3_STAR synonym: "+1" RELATED CHARGE [ChEBI] synonym: "22.98977" RELATED MASS [ChEBI] synonym: "22.990" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "[Na+]" RELATED SMILES [ChEBI] synonym: "FKNQFGJONOIPTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/Na/q+1" RELATED InChI [ChEBI] synonym: "Na" RELATED FORMULA [KEGG_COMPOUND] synonym: "Na(+)" RELATED [UniProt] synonym: "Na(+)" RELATED [IUPAC] synonym: "Na+" RELATED [KEGG_COMPOUND] synonym: "sodium cation" EXACT IUPAC_NAME [IUPAC] synonym: "SODIUM ION" RELATED [PDBeChem] synonym: "sodium(1+)" EXACT IUPAC_NAME [IUPAC] synonym: "sodium(1+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "sodium(I) cation" EXACT IUPAC_NAME [IUPAC] xref: CAS:17341-25-2 "ChemIDplus" xref: Gmelin:15196 "Gmelin" xref: KEGG:C01330 xref: PDBeChem:NA is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33504 ! alkali metal cation is_a: CHEBI:37246 ! elemental sodium is_a: CHEBI:60242 ! monovalent inorganic cation relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:29103 name: potassium(1+) namespace: chebi_ontology alt_id: CHEBI:26219 alt_id: CHEBI:49685 alt_id: CHEBI:8345 def: "A monoatomic monocation obtained from potassium." [] subset: 3_STAR synonym: "+1" RELATED CHARGE [ChEBI] synonym: "38.964" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "39.09830" RELATED MASS [ChEBI] synonym: "[K+]" RELATED SMILES [ChEBI] synonym: "InChI=1S/K/q+1" RELATED InChI [ChEBI] synonym: "K" RELATED FORMULA [KEGG_COMPOUND] synonym: "K(+)" RELATED [UniProt] synonym: "K(+)" RELATED [IUPAC] synonym: "K+" RELATED [KEGG_COMPOUND] synonym: "NPYPAHLBTDXSSS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "potassium cation" EXACT IUPAC_NAME [IUPAC] synonym: "POTASSIUM ION" RELATED [PDBeChem] synonym: "potassium(1+)" EXACT IUPAC_NAME [IUPAC] synonym: "potassium(1+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "potassium(I) cation" EXACT IUPAC_NAME [IUPAC] xref: CAS:24203-36-9 "NIST Chemistry WebBook" xref: Gmelin:15203 "Gmelin" xref: KEGG:C00238 xref: KEGG:D08403 xref: PDBeChem:K is_a: CHEBI:25414 ! monoatomic monocation is_a: CHEBI:33504 ! alkali metal cation is_a: CHEBI:37247 ! elemental potassium is_a: CHEBI:60242 ! monovalent inorganic cation relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:29105 name: zinc(2+) namespace: chebi_ontology alt_id: CHEBI:10113 alt_id: CHEBI:27368 alt_id: CHEBI:49972 alt_id: CHEBI:49982 subset: 3_STAR synonym: "+2" RELATED CHARGE [ChEBI] synonym: "63.929" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "65.39000" RELATED MASS [ChEBI] synonym: "[Zn++]" RELATED SMILES [ChEBI] synonym: "dietary zinc" RELATED [ChEBI] synonym: "InChI=1S/Zn/q+2" RELATED InChI [ChEBI] synonym: "PTFCDOFLOPIGGS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "zinc cation" RELATED [IUPAC] synonym: "ZINC ION" RELATED [PDBeChem] synonym: "zinc(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "zinc(2+) ion" EXACT IUPAC_NAME [IUPAC] synonym: "zinc(II) cation" EXACT IUPAC_NAME [IUPAC] synonym: "zinc, ion (Zn2+)" RELATED [ChemIDplus] synonym: "Zn" RELATED FORMULA [KEGG_COMPOUND] synonym: "Zn(2+)" RELATED [UniProt] synonym: "Zn(2+)" RELATED [IUPAC] synonym: "Zn(II)" RELATED [KEGG_COMPOUND] synonym: "Zn2+" RELATED [KEGG_COMPOUND] xref: CAS:23713-49-7 "ChemIDplus" xref: Gmelin:6869 "Gmelin" xref: KEGG:C00038 xref: PDBeChem:ZN is_a: CHEBI:30412 ! monoatomic dication is_a: CHEBI:60240 ! divalent metal cation is_a: CHEBI:63056 ! zinc cation relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:29192 name: hydrogenperoxide(1-) namespace: chebi_ontology subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "32.998" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "33.00674" RELATED MASS [ChEBI] synonym: "[H]O[O-]" RELATED SMILES [ChEBI] synonym: "[HO2](-)" RELATED [ChEBI] synonym: "dioxidanide" EXACT IUPAC_NAME [IUPAC] synonym: "HO2" RELATED FORMULA [ChEBI] synonym: "HO2(-)" RELATED [IUPAC] synonym: "HOO anion" RELATED [NIST_Chemistry_WebBook] synonym: "HOO(-)" RELATED [ChEBI] synonym: "hydrogen(peroxide)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogendioxide(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogenperoxide(1-)" EXACT [IUPAC] synonym: "InChI=1S/H2O2/c1-2/h1-2H/p-1" RELATED InChI [ChEBI] synonym: "MHAJPDPJQMAIIY-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] xref: CAS:14691-59-9 "NIST Chemistry WebBook" xref: Gmelin:507 "Gmelin" is_a: CHEBI:33693 ! oxygen hydride relationship: is_conjugate_base_of CHEBI:16240 ! hydrogen peroxide [Term] id: CHEBI:29195 name: cyanate namespace: chebi_ontology alt_id: CHEBI:14037 alt_id: CHEBI:23419 subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "41.998" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "42.01684" RELATED MASS [ChEBI] synonym: "[C(N)O](-)" RELATED [IUPAC] synonym: "[O-]C#N" RELATED SMILES [ChEBI] synonym: "CNO" RELATED FORMULA [ChEBI] synonym: "Cyanat" RELATED [ChEBI] synonym: "cyanate" EXACT [UniProt] synonym: "cyanate" EXACT IUPAC_NAME [IUPAC] synonym: "cyanate ion" RELATED [ChemIDplus] synonym: "InChI=1S/CHNO/c2-1-3/h3H/p-1" RELATED InChI [ChEBI] synonym: "nitridooxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "OCN(-)" RELATED [IUPAC] synonym: "XLJMAIOERFSOGZ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "Zyanat" RELATED [ChEBI] xref: CAS:661-20-1 "UM-BBD" xref: CAS:71000-82-3 "ChemIDplus" xref: KEGG:C01417 "ChEBI" xref: UM-BBD_compID:c0568 "UM-BBD" is_a: CHEBI:35352 ! organonitrogen compound is_a: CHEBI:36828 ! pseudohalide anion relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:28024 ! cyanic acid relationship: is_conjugate_base_of CHEBI:29202 ! isocyanic acid [Term] id: CHEBI:29202 name: isocyanic acid namespace: chebi_ontology def: "A colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "43.006" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "43.02478" RELATED MASS [ChEBI] synonym: "[C(NH)O]" RELATED [IUPAC] synonym: "carbimide" RELATED [ChEBI] synonym: "CHNO" RELATED FORMULA [ChEBI] synonym: "HN=C=O" RELATED [NIST_Chemistry_WebBook] synonym: "HNCO" RELATED [IUPAC] synonym: "hydrogen isocyanate" RELATED [NIST_Chemistry_WebBook] synonym: "ICA" RELATED [ChEBI] synonym: "InChI=1S/CHNO/c2-1-3/h2H" RELATED InChI [ChEBI] synonym: "isocyanic acid" EXACT IUPAC_NAME [IUPAC] synonym: "isocyansaeure" RELATED [ChEBI] synonym: "isozyansaeure" RELATED [ChEBI] synonym: "methenamide" RELATED [ChEBI] synonym: "N=C=O" RELATED SMILES [ChEBI] synonym: "OWIKHYCFFJSOEH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "oxidoazanediidocarbon" RELATED [IUPAC] xref: Beilstein:1616281 "Beilstein" xref: CAS:75-13-8 "ChemIDplus" xref: Gmelin:840 "Gmelin" xref: PMID:19494520 "Europe PMC" xref: PMID:26124058 "Europe PMC" xref: PMID:26760716 "Europe PMC" xref: PMID:977566 "Europe PMC" xref: Reaxys:1616281 "Reaxys" is_a: CHEBI:33405 ! hydracid is_a: CHEBI:64708 ! one-carbon compound relationship: is_conjugate_acid_of CHEBI:29195 ! cyanate relationship: is_tautomer_of CHEBI:28024 ! cyanic acid [Term] id: CHEBI:29214 name: sulfonic acid namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "81.972" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "82.08008" RELATED MASS [ChEBI] synonym: "[H]S(O)(=O)=O" RELATED SMILES [ChEBI] synonym: "[SHO2(OH)]" RELATED [IUPAC] synonym: "acide sulfonique" RELATED [ChEBI] synonym: "BDHFUVZGWQCTTF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "H2O3S" RELATED FORMULA [ChEBI] synonym: "HSHO3" RELATED [IUPAC] synonym: "hydridohydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/H2O3S/c1-4(2)3/h4H,(H,1,2,3)" RELATED InChI [ChEBI] synonym: "sulfonic acid" EXACT IUPAC_NAME [IUPAC] synonym: "Sulfonsaeure" RELATED [ChEBI] synonym: "sulphonic acid" RELATED [ChEBI] xref: Gmelin:1404640 "Gmelin" is_a: CHEBI:33402 ! sulfur oxoacid relationship: is_conjugate_acid_of CHEBI:33543 ! sulfonate relationship: is_tautomer_of CHEBI:48854 ! sulfurous acid [Term] id: CHEBI:29222 name: hypochlorite namespace: chebi_ontology subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "50.964" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "51.45210" RELATED MASS [ChEBI] synonym: "[ClO](-)" RELATED [IUPAC] synonym: "[O-]Cl" RELATED SMILES [ChEBI] synonym: "ClO" RELATED FORMULA [ChEBI] synonym: "ClO(-)" RELATED [IUPAC] synonym: "Hypochlorit" RELATED [ChEBI] synonym: "hypochlorite" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/ClO/c1-2/q-1" RELATED InChI [ChEBI] synonym: "oxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "WQYVRQLZKVEZGA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:14380-61-1 "ChemIDplus" xref: Gmelin:682 "Gmelin" xref: Wikipedia:Hypochlorite is_a: CHEBI:33437 ! chlorine oxoanion is_a: CHEBI:37750 ! chlorine oxide is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_base_of CHEBI:24757 ! hypochlorous acid [Term] id: CHEBI:29256 name: thiol namespace: chebi_ontology alt_id: CHEBI:13443 alt_id: CHEBI:13696 alt_id: CHEBI:17366 alt_id: CHEBI:26969 alt_id: CHEBI:8766 alt_id: CHEBI:9556 def: "An organosulfur compound in which a thiol group, -SH, is attached to a carbon atom of any aliphatic or aromatic moiety." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "32.980" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "33.07300" RELATED MASS [ChEBI] synonym: "a thiol" RELATED [UniProt] synonym: "HSR" RELATED FORMULA [ChEBI] synonym: "Mercaptan" RELATED [KEGG_COMPOUND] synonym: "mercaptans" RELATED [ChEBI] synonym: "Merkaptan" RELATED [ChEBI] synonym: "RSH" RELATED [IUPAC] synonym: "S[*]" RELATED SMILES [ChEBI] synonym: "Thiol" EXACT [KEGG_COMPOUND] synonym: "thiols" EXACT IUPAC_NAME [IUPAC] synonym: "thiols" RELATED [ChEBI] xref: KEGG:C00145 xref: Wikipedia:Thiol is_a: CHEBI:33261 ! organosulfur compound relationship: has_part CHEBI:29917 ! thiol group [Term] id: CHEBI:29258 name: dihydrogenphosphite namespace: chebi_ontology def: "A monovalent inorganic anion obtained by deprotonation of phosphorous acid." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "80.974" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "80.98784" RELATED MASS [ChEBI] synonym: "[H]OP([O-])O[H]" RELATED SMILES [ChEBI] synonym: "[PO(OH)2] (-)" RELATED [IUPAC] synonym: "BLBIZNCSZLTDPW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "dihydrogen phosphite" RELATED [ChEBI] synonym: "dihydrogen(trioxidophosphate)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "dihydrogenphosphite" EXACT IUPAC_NAME [IUPAC] synonym: "dihydroxidooxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "H2O3P" RELATED FORMULA [ChEBI] synonym: "H2PO3(-)" RELATED [IUPAC] synonym: "InChI=1S/H2O3P/c1-4(2)3/h1-2H/q-1" RELATED InChI [ChEBI] xref: Gmelin:558293 "Gmelin" is_a: CHEBI:26045 ! phosphite ion is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_acid_of CHEBI:29259 ! hydrogenphosphite relationship: is_conjugate_base_of CHEBI:36361 ! phosphorous acid [Term] id: CHEBI:29259 name: hydrogenphosphite namespace: chebi_ontology def: "A divalent inorganic anion resulting from the removal of a proton from two of the hydroxy groups of phosphorous acid." [] subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "79.966" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "79.97990" RELATED MASS [ChEBI] synonym: "[H]OP([O-])[O-]" RELATED SMILES [ChEBI] synonym: "[PO2(OH)](2-)" RELATED [IUPAC] synonym: "GBHRVZIGDIUCJB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "HO3P" RELATED FORMULA [ChEBI] synonym: "HPO3(2-)" RELATED [IUPAC] synonym: "hydrogen phosphite" RELATED [IUPAC] synonym: "hydrogen(trioxidophosphate)(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrogenphosphite" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxidodioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/HO3P/c1-4(2)3/h1H/q-2" RELATED InChI [ChEBI] xref: Gmelin:323302 "Gmelin" is_a: CHEBI:26045 ! phosphite ion is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_acid_of CHEBI:45064 ! phosphite(3-) relationship: is_conjugate_base_of CHEBI:29258 ! dihydrogenphosphite [Term] id: CHEBI:29287 name: gold atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "196.96655" RELATED MASS [ChEBI] synonym: "196.967" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "79Au" RELATED [IUPAC] synonym: "[Au]" RELATED SMILES [ChEBI] synonym: "Au" RELATED [IUPAC] synonym: "Au" RELATED FORMULA [ChEBI] synonym: "aurum" RELATED [IUPAC] synonym: "Gold" RELATED [ChEBI] synonym: "gold" EXACT IUPAC_NAME [IUPAC] synonym: "gold" RELATED [ChEBI] synonym: "InChI=1S/Au" RELATED InChI [ChEBI] synonym: "or" RELATED [ChEBI] synonym: "oro" RELATED [ChEBI] synonym: "PCHJSUWPFVWCPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:7440-57-5 "ChemIDplus" xref: WebElements:Au is_a: CHEBI:33366 ! copper group element atom [Term] id: CHEBI:29320 name: calcium(0) namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "39.963" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "40.07800" RELATED MASS [ChEBI] synonym: "[Ca]" RELATED SMILES [ChEBI] synonym: "Ca" RELATED FORMULA [ChEBI] synonym: "Ca(0)" RELATED [ChEBI] synonym: "calcium" EXACT IUPAC_NAME [IUPAC] synonym: "calcium(0)" EXACT [IUPAC] synonym: "Can" RELATED [IUPAC] synonym: "InChI=1S/Ca" RELATED InChI [ChEBI] synonym: "OYPRJOBELJOOCE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:4241647 "Beilstein" xref: CAS:7440-70-2 "NIST Chemistry WebBook" xref: Gmelin:16277 "Gmelin" is_a: CHEBI:35155 ! elemental calcium [Term] id: CHEBI:29321 name: sodium nitroprusside namespace: chebi_ontology def: "An organic sodium salt that is the disodium salt of nitroprusside." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "261.91788" RELATED MASS [ChEBI] synonym: "261.928" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "[Na+].[Na+].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" RELATED SMILES [ChEBI] synonym: "C5FeN6Na2O" RELATED FORMULA [ChEBI] synonym: "disodium pentacyanidonitrosylferrate" RELATED [IUPAC] synonym: "FPWUWQVZUNFZQM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/5CN.Fe.NO.2Na/c5*1-2;;1-2;;/q;;;;;2*-1;2*+1" RELATED InChI [ChEBI] synonym: "Na2[Fe(CN)5(NO)]" RELATED [IUPAC] synonym: "Sodium nitroprusside anhydrous" RELATED [ChemIDplus] synonym: "sodium pentacyanidonitrosylferrate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "sodium pentacyanidonitrosylferrate(III)" EXACT IUPAC_NAME [IUPAC] xref: CAS:14402-89-2 "ChemIDplus" is_a: CHEBI:38700 ! organic sodium salt relationship: has_part CHEBI:7596 ! nitroprusside relationship: has_role CHEBI:50566 ! nitric oxide donor [Term] id: CHEBI:29337 name: azanide namespace: chebi_ontology subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "16.019" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "16.02262" RELATED MASS [ChEBI] synonym: "[H][N-][H]" RELATED SMILES [ChEBI] synonym: "amide" EXACT IUPAC_NAME [IUPAC] synonym: "azanide" EXACT IUPAC_NAME [IUPAC] synonym: "dihydridonitrate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "H2N" RELATED FORMULA [ChEBI] synonym: "HYGWNUKOUCZBND-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/H2N/h1H2/q-1" RELATED InChI [ChEBI] synonym: "NH2(-)" RELATED [IUPAC] is_a: CHEBI:35106 ! nitrogen hydride is_a: CHEBI:79389 ! monovalent inorganic anion relationship: is_conjugate_acid_of CHEBI:29340 ! hydridonitrate(2-) relationship: is_conjugate_base_of CHEBI:16134 ! ammonia [Term] id: CHEBI:29340 name: hydridonitrate(2-) namespace: chebi_ontology def: "A divalent inorganic anion resulting from the removal of two protons from ammonia." [] subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "15.011" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "15.01468" RELATED MASS [ChEBI] synonym: "[N--][H]" RELATED SMILES [ChEBI] synonym: "azanediide" EXACT IUPAC_NAME [IUPAC] synonym: "DZQYTNGKSBCIOE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "HN" RELATED FORMULA [ChEBI] synonym: "hydridonitrate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "imide" RELATED [IUPAC] synonym: "InChI=1S/HN/h1H/q-2" RELATED InChI [ChEBI] synonym: "NH(2-)" RELATED [IUPAC] is_a: CHEBI:35106 ! nitrogen hydride is_a: CHEBI:79388 ! divalent inorganic anion relationship: is_conjugate_base_of CHEBI:29337 ! azanide [Term] id: CHEBI:29347 name: monocarboxylic acid amide namespace: chebi_ontology alt_id: CHEBI:13211 alt_id: CHEBI:22207 alt_id: CHEBI:25383 alt_id: CHEBI:6977 def: "A carboxamide derived from a monocarboxylic acid." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "41.998" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "42.01680" RELATED MASS [ChEBI] synonym: "[*]N([*])C([*])=O" RELATED SMILES [ChEBI] synonym: "CNOR3" RELATED FORMULA [ChEBI] synonym: "monocarboxylic acid amides" RELATED [ChEBI] is_a: CHEBI:37622 ! carboxamide [Term] id: CHEBI:29360 name: methanediide namespace: chebi_ontology subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "14.016" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "14.02658" RELATED MASS [ChEBI] synonym: "[CH2](2-)" RELATED [ChEBI] synonym: "[H][C--][H]" RELATED SMILES [ChEBI] synonym: "CH2" RELATED FORMULA [ChEBI] synonym: "CH2(2-)" RELATED [IUPAC] synonym: "dihydridocarbonate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/CH2/h1H2/q-2" RELATED InChI [ChEBI] synonym: "methanediide" EXACT IUPAC_NAME [IUPAC] synonym: "PZPOWPOFQLSNJO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:5915711 "Beilstein" xref: Gmelin:322698 "Gmelin" is_a: CHEBI:38222 ! hydrocarbyl anion relationship: is_conjugate_base_of CHEBI:29438 ! methanide [Term] id: CHEBI:29369 name: peroxy group namespace: chebi_ontology subset: 3_STAR synonym: "-OO-" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "31.990" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "31.99880" RELATED MASS [ChEBI] synonym: "O2" RELATED FORMULA [ChEBI] synonym: "peroxy" EXACT IUPAC_NAME [IUPAC] is_a: CHEBI:33246 ! inorganic group [Term] id: CHEBI:29371 name: dioxygen(2+) namespace: chebi_ontology subset: 3_STAR synonym: "+2" RELATED CHARGE [ChEBI] synonym: "31.990" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "31.99880" RELATED MASS [ChEBI] synonym: "[O+]#[O+]" RELATED SMILES [ChEBI] synonym: "[O2](2+)" RELATED [ChEBI] synonym: "dioxidanebis(ylium)" RELATED [IUPAC] synonym: "dioxygen(2+)" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/O2/c1-2/q+2" RELATED InChI [ChEBI] synonym: "NIWXMCONPJOXBL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "O2" RELATED FORMULA [ChEBI] synonym: "O2(2+)" RELATED [IUPAC] xref: Gmelin:48980 "Gmelin" is_a: CHEBI:33263 ! diatomic oxygen [Term] id: CHEBI:29438 name: methanide namespace: chebi_ontology subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "15.023" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "15.03452" RELATED MASS [ChEBI] synonym: "[CH3](-)" RELATED [ChEBI] synonym: "[H][C-]([H])[H]" RELATED SMILES [ChEBI] synonym: "CH3" RELATED FORMULA [ChEBI] synonym: "CH3(-)" RELATED [IUPAC] synonym: "InChI=1S/CH3/h1H3/q-1" RELATED InChI [ChEBI] synonym: "lambda(2)-methanuide" RELATED [IUPAC] synonym: "LGRLWUINFJPLSH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "methanide" EXACT IUPAC_NAME [IUPAC] synonym: "methyl anion" RELATED [IUPAC] synonym: "trihydridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:1813938 "Beilstein" xref: CAS:15194-58-8 "NIST Chemistry WebBook" xref: Gmelin:259263 "Gmelin" is_a: CHEBI:38222 ! hydrocarbyl anion relationship: is_conjugate_acid_of CHEBI:29360 ! methanediide relationship: is_conjugate_base_of CHEBI:16183 ! methane [Term] id: CHEBI:2956 name: azlocillin namespace: chebi_ontology alt_id: CHEBI:63225 def: "A semisynthetic penicillin antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli, and Haemophilus influenzae." [] subset: 3_STAR synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "2,2-dimethyl-6beta-[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetamido]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "461.137" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "461.49200" RELATED MASS [ChEBI] synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N1CCNC1=O)c1ccccc1)C(O)=O" RELATED SMILES [ChEBI] synonym: "azlocilina" RELATED INN [ChemIDplus] synonym: "azlocillin" RELATED INN [KEGG_DRUG] synonym: "azlocilline" RELATED INN [ChemIDplus] synonym: "azlocillinum" RELATED INN [ChemIDplus] synonym: "C20H23N5O6S" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1" RELATED InChI [ChEBI] synonym: "JTWOMNBEOCYFNV-NFFDBFGFSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:5785146 "Beilstein" xref: CAS:37091-66-0 "ChemIDplus" xref: colombos:AZLOCILLIN xref: Drug_Central:277 "DrugCentral" xref: DrugBank:DB01061 xref: KEGG:C06839 xref: KEGG:D02339 xref: LINCS:LSM-15179 xref: Patent:CN101585844 xref: Patent:FR2100682 xref: Patent:US3933795 xref: PMID:11036013 "Europe PMC" xref: PMID:11397088 "Europe PMC" xref: PMID:19292999 "Europe PMC" xref: PMID:20363776 "Europe PMC" xref: PMID:2068466 "Europe PMC" xref: PMID:21219695 "Europe PMC" xref: PMID:21360610 "Europe PMC" xref: PMID:21883661 "Europe PMC" xref: PMID:6212725 "Europe PMC" xref: PMID:6231603 "Europe PMC" xref: PMID:6289737 "Europe PMC" xref: PMID:6810286 "Europe PMC" xref: Reaxys:5785146 "Reaxys" xref: Wikipedia:Azlocillin is_a: CHEBI:17334 ! penicillin is_a: CHEBI:72588 ! semisynthetic derivative relationship: has_role CHEBI:36047 ! antibacterial drug relationship: is_conjugate_acid_of CHEBI:51863 ! azlocillin(1-) [Term] id: CHEBI:29640 name: N-(3-oxohexanoyl)homoserine lactone namespace: chebi_ontology def: "A N-acyl homoserine lactone that is the monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3-oxohexanoic acid with the amino group of homoserine lactone." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "213.100" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "213.23040" RELATED MASS [ChEBI] synonym: "3-oxo-C6-AHL" RELATED [ChEBI] synonym: "3-oxo-N-(2-oxotetrahydrofuran-3-yl)hexanamide" EXACT IUPAC_NAME [IUPAC] synonym: "3-oxo-N-(tetrahydro-2-oxo-3-furanyl)hexanamide" RELATED [ChemIDplus] synonym: "AI-1 (Vibrio fischeri)" RELATED [MetaCyc] synonym: "AI-1 lactone" RELATED [ChemIDplus] synonym: "Autoinducer 1" RELATED [ChemIDplus] synonym: "C10H15NO4" RELATED FORMULA [ChEBI] synonym: "CCCC(=O)CC(=O)NC1CCOC1=O" RELATED SMILES [ChEBI] synonym: "InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)" RELATED InChI [ChEBI] synonym: "Luciferase autoinducer" RELATED [ChemIDplus] synonym: "N-(3-oxohexanoyl)-3-aminodihydro-2(3H)-furanone" RELATED [ChemIDplus] synonym: "N-(3-Oxohexanoyl)homoserine lactone" EXACT [KEGG_COMPOUND] synonym: "N-(3-oxohexanoyl)homoserine lactone" EXACT [ChemIDplus] synonym: "N-(beta-ketocapryloyl)-homoserine lactone" RELATED [ChEBI] synonym: "YRYOXRMDHALAFL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:76924-95-3 "ChemIDplus" xref: KEGG:C11839 xref: MetaCyc:CPD-10780 xref: PMID:7236614 "Europe PMC" xref: Reaxys:13576940 "Reaxys" is_a: CHEBI:83169 ! N-acyl homoserine lactone relationship: has_functional_parent CHEBI:28422 ! 3-oxohexanoic acid [Term] id: CHEBI:29678 name: sodium arsenite namespace: chebi_ontology def: "An inoganic sodium salt with formula with formula NaAsO2." [] subset: 3_STAR synonym: "(NaAsO2)n" RELATED [ChEBI] synonym: "0" RELATED CHARGE [ChEBI] synonym: "129.901" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "129.91020" RELATED MASS [ChEBI] synonym: "[Na+].[O-][As]=O" RELATED SMILES [ChEBI] synonym: "AsNaO2" RELATED FORMULA [ChEBI] synonym: "catena-poly[(oxidoarsenate-mu-oxido)]sodium" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/AsHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1" RELATED InChI [ChEBI] synonym: "Na(+)n-(-As(O(-))O-)-n" RELATED [ChEBI] synonym: "NaAsO2" RELATED [ChEBI] synonym: "PTLRDCMBXHILCL-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "Sodium arsenite" EXACT [KEGG_COMPOUND] synonym: "Sodium dioxoarsenate" RELATED [KEGG_COMPOUND] synonym: "sodium meta-arsenite" RELATED [ChEBI] synonym: "sodium metaarsenite" RELATED [ChemIDplus] xref: CAS:7784-46-5 "KEGG COMPOUND" xref: KEGG:C11906 xref: MetaCyc:CPD0-1496 xref: PMID:17070520 "Europe PMC" xref: PMID:19131511 "Europe PMC" xref: PMID:20423156 "Europe PMC" xref: PMID:20598115 "Europe PMC" xref: PMID:23194016 "Europe PMC" xref: PMID:23694735 "Europe PMC" xref: PMID:24004876 "Europe PMC" xref: PMID:24100277 "Europe PMC" xref: PMID:24519527 "Europe PMC" xref: PMID:9580875 "Europe PMC" xref: PMID:9649501 "Europe PMC" xref: Reaxys:14201303 "Reaxys" xref: Reaxys:16472677 "Reaxys" xref: Wikipedia:Sodium_arsenite is_a: CHEBI:22632 ! arsenic molecular entity is_a: CHEBI:38702 ! inorganic sodium salt relationship: has_role CHEBI:24527 ! herbicide relationship: has_role CHEBI:24852 ! insecticide relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:33288 ! rodenticide relationship: has_role CHEBI:35610 ! antineoplastic agent relationship: has_role CHEBI:35718 ! antifungal agent relationship: has_role CHEBI:50903 ! carcinogenic agent [Term] id: CHEBI:29746 name: glycocholate namespace: chebi_ontology alt_id: CHEBI:14345 alt_id: CHEBI:24377 alt_id: CHEBI:58235 def: "A cholanic acid conjugate anion that is the conjugate base of glycocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "464.301" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "464.61482" RELATED MASS [ChEBI] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O" RELATED SMILES [ChEBI] synonym: "C26H42NO6" RELATED FORMULA [ChEBI] synonym: "glycocholate" EXACT [UniProt] synonym: "InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1" RELATED InChI [ChEBI] synonym: "N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC] synonym: "RFDAIACWWDREDC-FRVQLJSFSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:3739464 "Beilstein" xref: DrugBank:DB02691 xref: KEGG:C01921 "ChEBI" xref: Reaxys:3739464 "Reaxys" is_a: CHEBI:131879 ! cholanic acid conjugate anion is_a: CHEBI:57670 ! N-acylglycinate relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:17687 ! glycocholic acid [Term] id: CHEBI:29747 name: cholate namespace: chebi_ontology alt_id: CHEBI:11895 alt_id: CHEBI:13978 alt_id: CHEBI:20216 alt_id: CHEBI:23168 alt_id: CHEBI:57748 def: "A bile acid anion that is the conjugate base of cholic acid." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC] synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholanate" RELATED [ChEBI] synonym: "407.280" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "407.56346" RELATED MASS [ChEBI] synonym: "[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O" RELATED SMILES [ChEBI] synonym: "BHQCQFFYRZLCQQ-OELDTZBJSA-M" RELATED InChIKey [ChEBI] synonym: "C24H39O5" RELATED FORMULA [ChEBI] synonym: "cholate" EXACT [UniProt] synonym: "InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1" RELATED InChI [ChEBI] xref: Beilstein:3915750 "Beilstein" xref: Reaxys:3915750 "Reaxys" is_a: CHEBI:131878 ! cholanic acid anion relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:16359 ! cholic acid [Term] id: CHEBI:29785 name: nitro group namespace: chebi_ontology subset: 3_STAR synonym: "-NO2" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "45.993" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "46.00550" RELATED MASS [ChEBI] synonym: "nitro" EXACT IUPAC_NAME [IUPAC] synonym: "NO2" RELATED FORMULA [ChEBI] is_a: CHEBI:33246 ! inorganic group is_a: CHEBI:51144 ! nitrogen group [Term] id: CHEBI:29793 name: hydridodioxygen(1+) namespace: chebi_ontology subset: 3_STAR synonym: "+1" RELATED CHARGE [ChEBI] synonym: "32.998" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "33.00674" RELATED MASS [ChEBI] synonym: "[H][O+]=O" RELATED SMILES [ChEBI] synonym: "[HO2](+)" RELATED [ChEBI] synonym: "dioxidenium" EXACT IUPAC_NAME [IUPAC] synonym: "HO2" RELATED FORMULA [ChEBI] synonym: "HO2(+)" RELATED [IUPAC] synonym: "HOO(+)" RELATED [ChEBI] synonym: "hydridodioxygen(1+)" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/O2/c1-2/p+1" RELATED InChI [ChEBI] synonym: "MYMOFIZGZYHOMD-UHFFFAOYSA-O" RELATED InChIKey [ChEBI] xref: Gmelin:508 "Gmelin" is_a: CHEBI:33693 ! oxygen hydride relationship: is_conjugate_acid_of CHEBI:15379 ! dioxygen [Term] id: CHEBI:29805 name: glycolate namespace: chebi_ontology alt_id: CHEBI:14348 alt_id: CHEBI:24388 def: "A hydroxy monocarboxylic acid anion that is acetate where the methyl group has been hydroxylated." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "75.008" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "75.04342" RELATED MASS [ChEBI] synonym: "AEMRFAOFKBGASW-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "C2H3O3" RELATED FORMULA [ChEBI] synonym: "glycolate" EXACT [UniProt] synonym: "hydroxyacetate" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1" RELATED InChI [ChEBI] synonym: "OCC([O-])=O" RELATED SMILES [ChEBI] xref: CAS:666-14-8 "Reaxys" xref: DrugBank:DB03085 xref: KEGG:C00160 "ChEBI" xref: MetaCyc:GLYCOLLATE xref: PMID:17190852 "Europe PMC" xref: PMID:22093610 "Europe PMC" xref: PMID:22207577 "Europe PMC" xref: PMID:22268146 "Europe PMC" xref: PMID:22327578 "Europe PMC" xref: PMID:22394389 "Europe PMC" xref: PMID:22446032 "Europe PMC" xref: Reaxys:3903689 "Reaxys" xref: UM-BBD_compID:c0008 "ChEBI" is_a: CHEBI:36059 ! hydroxy monocarboxylic acid anion relationship: has_functional_parent CHEBI:30089 ! acetate relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_base_of CHEBI:17497 ! glycolic acid [Term] id: CHEBI:29806 name: fumarate(2-) namespace: chebi_ontology alt_id: CHEBI:14284 alt_id: CHEBI:24122 alt_id: CHEBI:42511 def: "A C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-)" [] subset: 3_STAR synonym: "(2E)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC] synonym: "(2E)-but-2-enedioate" RELATED [ChEBI] synonym: "(E)-2-butenedioic acid, ion(2-)" RELATED [ChemIDplus] synonym: "-2" RELATED CHARGE [ChEBI] synonym: "113.995" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "114.05628" RELATED MASS [ChEBI] synonym: "[O-]C(=O)\\C=C\\C([O-])=O" RELATED SMILES [ChEBI] synonym: "C4H2O4" RELATED FORMULA [ChEBI] synonym: "FUMARATE" RELATED [PDBeChem] synonym: "fumarate" RELATED [UniProt] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+" RELATED InChI [ChEBI] synonym: "VZCYOOQTPOCHFL-OWOJBTEDSA-L" RELATED InChIKey [ChEBI] xref: Beilstein:1861276 "Beilstein" xref: CAS:142-42-7 "ChemIDplus" xref: DrugBank:DB01677 xref: Gmelin:325288 "Gmelin" xref: KEGG:C00122 "ChEBI" xref: MetaCyc:FUM xref: PDBeChem:FMR xref: PMID:15618158 "Europe PMC" xref: PMID:16857679 "Europe PMC" xref: PMID:17190852 "Europe PMC" xref: PMID:22052553 "Europe PMC" xref: PMID:22405071 "Europe PMC" xref: Reaxys:1861276 "Reaxys" xref: UM-BBD_compID:c0111 "ChEBI" is_a: CHEBI:36180 ! butenedioate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:37154 ! fumarate(1-) [Term] id: CHEBI:29864 name: mannitol namespace: chebi_ontology alt_id: CHEBI:14574 alt_id: CHEBI:25163 def: "A hexitol produced by a variety of organisms including bacteria, fungi, lichens and plants." [] subset: 3_STAR synonym: "C6H14O6" RELATED FORMULA [ChEBI] synonym: "mannitol" EXACT IUPAC_NAME [IUPAC] synonym: "mannitol" EXACT [UniProt] xref: PMID:24269997 "Europe PMC" xref: PMID:24323504 "Europe PMC" xref: PMID:24374122 "Europe PMC" xref: PMID:24861101 "Europe PMC" xref: Wikipedia:Mannitol is_a: CHEBI:24583 ! hexitol relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite [Term] id: CHEBI:29917 name: thiol group namespace: chebi_ontology alt_id: CHEBI:26821 alt_id: CHEBI:29916 subset: 3_STAR synonym: "-SH" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "32.980" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "33.07394" RELATED MASS [ChEBI] synonym: "HS" RELATED FORMULA [ChEBI] synonym: "HS-" RELATED [IUPAC] synonym: "mercapto group" RELATED [ChEBI] synonym: "Mercaptogruppe" RELATED [ChEBI] synonym: "Merkaptogruppe" RELATED [ChEBI] synonym: "sulfanyl" EXACT IUPAC_NAME [IUPAC] synonym: "sulfhydryl group" RELATED [ChEBI] synonym: "Sulfhydrylgruppe" RELATED [ChEBI] synonym: "sulphydryl group" RELATED [ChEBI] synonym: "thiol" EXACT IUPAC_NAME [IUPAC] synonym: "thiol group" EXACT [UniProt] synonym: "Thiolgruppe" RELATED [ChEBI] is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:16136 ! hydrogen sulfide [Term] id: CHEBI:29919 name: hydrosulfide namespace: chebi_ontology subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "32.980" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "33.07394" RELATED MASS [ChEBI] synonym: "[S-][H]" RELATED SMILES [ChEBI] synonym: "HS" RELATED FORMULA [ChEBI] synonym: "HS anion" RELATED [NIST_Chemistry_WebBook] synonym: "HS(-)" RELATED [IUPAC] synonym: "hydrogen sulfide" RELATED [UniProt] synonym: "hydrogen(sulfide)(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "hydrosulfide" EXACT [IUPAC] synonym: "InChI=1S/H2S/h1H2/p-1" RELATED InChI [ChEBI] synonym: "RWSOTUBLDIXVET-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "sulfanide" EXACT IUPAC_NAME [IUPAC] xref: CAS:15035-72-0 "ChemIDplus" xref: Gmelin:24766 "Gmelin" is_a: CHEBI:33535 ! sulfur hydride relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:15138 ! sulfide(2-) relationship: is_conjugate_base_of CHEBI:16136 ! hydrogen sulfide [Term] id: CHEBI:29922 name: sulfo group namespace: chebi_ontology subset: 3_STAR synonym: "-S(O)2(OH)" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "80.965" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "81.07214" RELATED MASS [ChEBI] synonym: "HO3S" RELATED FORMULA [ChEBI] synonym: "hydroxydioxo-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC] synonym: "hydroxysulfonyl" EXACT IUPAC_NAME [IUPAC] synonym: "sulfo" EXACT IUPAC_NAME [IUPAC] synonym: "SULFO GROUP" EXACT [PDBeChem] xref: PDBeChem:SFO is_a: CHEBI:33246 ! inorganic group relationship: is_substituent_group_from CHEBI:29214 ! sulfonic acid [Term] id: CHEBI:29924 name: hydrogenselenite namespace: chebi_ontology subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "127.96614" RELATED MASS [ChEBI] synonym: "128.909" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "[SeO2(OH)](-)" RELATED [IUPAC] synonym: "HO3Se" RELATED FORMULA [ChEBI] synonym: "HSeO3(-)" RELATED [IUPAC] synonym: "hydrogen selenite" RELATED [ChemIDplus] synonym: "hydrogenselenite(1-)" RELATED [IUPAC] synonym: "hydroxidodioxidoselenate(1-)" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-1" RELATED InChI [ChEBI] synonym: "MCAHWIHFGHIESP-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "O[Se]([O-])=O" RELATED SMILES [ChEBI] xref: CAS:20638-10-2 "ChemIDplus" xref: Gmelin:164165 "Gmelin" is_a: CHEBI:33488 ! selenium oxoanion relationship: is_conjugate_acid_of CHEBI:18212 ! selenite(2-) relationship: is_conjugate_base_of CHEBI:26642 ! selenous acid [Term] id: CHEBI:29995 name: aspartate(2-) namespace: chebi_ontology def: "A C4-dicarboxylate that is the dianion obtained by the deprotonation of both the carboxy groups of aspartic acid." [] subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "131.022" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "131.08684" RELATED MASS [ChEBI] synonym: "2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "2-aminosuccinate" RELATED [ChEBI] synonym: "aspartate" EXACT IUPAC_NAME [IUPAC] synonym: "aspartate(2-)" EXACT [JCBN] synonym: "aspartic acid dianion" RELATED [JCBN] synonym: "C4H5NO4" RELATED FORMULA [ChEBI] synonym: "CKLJMWTZIZZHCS-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2" RELATED InChI [ChEBI] synonym: "NC(CC([O-])=O)C([O-])=O" RELATED SMILES [ChEBI] is_a: CHEBI:132943 ! aspartate is_a: CHEBI:61336 ! C4-dicarboxylate relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:35391 ! aspartate(1-) [Term] id: CHEBI:30031 name: succinate(2-) namespace: chebi_ontology alt_id: CHEBI:15125 alt_id: CHEBI:22941 alt_id: CHEBI:26803 def: "A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of succinic acid." [] subset: 3_STAR synonym: "(-)OOC-CH2-CH2-COO(-)" RELATED [ChEBI] synonym: "-2" RELATED CHARGE [ChEBI] synonym: "116.011" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "116.07216" RELATED MASS [ChEBI] synonym: "[O-]C(=O)CCC([O-])=O" RELATED SMILES [ChEBI] synonym: "butanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "butanedioic acid, ion(2-)" RELATED [ChemIDplus] synonym: "C4H4O4" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2" RELATED InChI [ChEBI] synonym: "KDYFGRWQOYBRFD-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] synonym: "succinate" RELATED [UniProt] xref: Beilstein:1863859 "Beilstein" xref: CAS:56-14-4 "ChemIDplus" xref: Gmelin:240255 "Gmelin" xref: MetaCyc:SUC xref: PMID:17190852 "Europe PMC" xref: Reaxys:1863859 "Reaxys" xref: UM-BBD_compID:c0312 "ChEBI" is_a: CHEBI:26806 ! succinate is_a: CHEBI:61336 ! C4-dicarboxylate relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:30779 ! succinate(1-) [Term] id: CHEBI:30050 name: gold(0) namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "196.96655" RELATED MASS [ChEBI] synonym: "196.967" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "[Au]" RELATED SMILES [ChEBI] synonym: "Au" RELATED FORMULA [ChEBI] synonym: "Au(0)" RELATED [ChEBI] synonym: "Aun" RELATED [IUPAC] synonym: "colloidal gold" RELATED [NIST_Chemistry_WebBook] synonym: "gold" EXACT IUPAC_NAME [IUPAC] synonym: "gold flake" RELATED [NIST_Chemistry_WebBook] synonym: "gold leaf" RELATED [NIST_Chemistry_WebBook] synonym: "gold(0)" EXACT [IUPAC] synonym: "InChI=1S/Au" RELATED InChI [ChEBI] synonym: "PCHJSUWPFVWCPO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:7440-57-5 "NIST Chemistry WebBook" is_a: CHEBI:33970 ! elemental gold [Term] id: CHEBI:30087 name: guanidinium namespace: chebi_ontology subset: 3_STAR synonym: "+1" RELATED CHARGE [ChEBI] synonym: "60.056" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "60.07856" RELATED MASS [ChEBI] synonym: "[C(NH2)3](+)" RELATED [ChEBI] synonym: "CH6N3" RELATED FORMULA [ChEBI] synonym: "diaminomethaniminium" RELATED [IUPAC] synonym: "guanidine" RELATED [UniProt] synonym: "guanidinium" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1" RELATED InChI [ChEBI] synonym: "NC(N)=[NH2+]" RELATED SMILES [ChEBI] synonym: "ZRALSGWEFCBTJO-UHFFFAOYSA-O" RELATED InChIKey [ChEBI] xref: Beilstein:1902006 "Beilstein" xref: Gmelin:239627 "Gmelin" is_a: CHEBI:60251 ! guanidinium ion relationship: is_conjugate_acid_of CHEBI:42820 ! guanidine relationship: is_conjugate_acid_of CHEBI:616459 ! carbamimidoylazanium [Term] id: CHEBI:30089 name: acetate namespace: chebi_ontology alt_id: CHEBI:13704 alt_id: CHEBI:22165 alt_id: CHEBI:40480 def: "A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "59.013" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "59.04402" RELATED MASS [ChEBI] synonym: "acetate" EXACT [UniProt] synonym: "acetate" EXACT IUPAC_NAME [IUPAC] synonym: "ACETATE ION" RELATED [PDBeChem] synonym: "acetic acid, ion(1-)" RELATED [ChemIDplus] synonym: "Azetat" RELATED [ChEBI] synonym: "C2H3O2" RELATED FORMULA [ChEBI] synonym: "CC([O-])=O" RELATED SMILES [ChEBI] synonym: "CH3-COO(-)" RELATED [IUPAC] synonym: "Ethanoat" RELATED [ChEBI] synonym: "ethanoate" RELATED [ChEBI] synonym: "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1" RELATED InChI [ChEBI] synonym: "MeCO2 anion" RELATED [NIST_Chemistry_WebBook] synonym: "QTBSBXVTEAMEQO-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:1901470 "Beilstein" xref: CAS:71-50-1 "NIST Chemistry WebBook" xref: colombos:ACETATE xref: DrugBank:DB03166 xref: Gmelin:1379 "Gmelin" xref: KEGG:C00033 "ChEBI" xref: MetaCyc:ACET xref: PDBeChem:ACT xref: PMID:17190852 "Europe PMC" xref: PMID:22211106 "Europe PMC" xref: PMID:22371380 "Europe PMC" xref: Reaxys:1901470 "Reaxys" xref: UM-BBD_compID:c0050 "ChEBI" xref: Wikipedia:Acetate is_a: CHEBI:35757 ! monocarboxylic acid anion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:15366 ! acetic acid relationship: MCO:0000858 MCO:0000864 ! sucrose 15% carbon source property_value: http://purl.obolibrary.org/obo/chebi/formula "C2H3O2" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QTBSBXVTEAMEQO-UHFFFAOYSA-M" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/mass "59.04402" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "59.013" xsd:string property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC([O-])=O" xsd:string property_value: IAO:0000412 http://purl.obolibrary.org/obo/chebi.owl [Term] id: CHEBI:3020 name: benzalkonium chloride namespace: chebi_ontology def: "A class of quaternary ammonium chloride salts in which the nitrogen is substituted by a benzyl group, two methyl groups and an even-numbered alkyl chain." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "170.074" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "170.65900" RELATED MASS [ChEBI] synonym: "[Cl-].C[N+](C)([*])Cc1ccccc1" RELATED SMILES [ChEBI] synonym: "ADBAC" RELATED [ChEBI] synonym: "Alkyl dimethylbenzyl ammonium chloride" RELATED [ChemIDplus] synonym: "Alkylbenzyldimethylammonium chloride" RELATED [ChemIDplus] synonym: "Alkyldimethyl(phenylmethyl)quaternary ammonium chlorides" RELATED [ChemIDplus] synonym: "Alkyldimethylbenzylammonium chloride" RELATED [ChemIDplus] synonym: "benzalkonii chloridum" RELATED INN [ChemIDplus] synonym: "Benzalkonium chloride" EXACT [KEGG_COMPOUND] synonym: "benzalkonium chloride" RELATED INN [KEGG_DRUG] synonym: "benzalkonium chlorides" RELATED [ChEBI] synonym: "C9H13ClNR" RELATED FORMULA [ChEBI] synonym: "chlorure de benzalkonium" RELATED INN [ChemIDplus] synonym: "cloruro de benzalconio" RELATED INN [ChemIDplus] xref: CAS:8001-54-5 "ChemIDplus" xref: colombos:BENZALKONIUM_CHLORIDE xref: KEGG:C08037 xref: KEGG:D00857 xref: PMID:17660979 "Europe PMC" xref: PMID:22692451 "Europe PMC" xref: PMID:23078159 "Europe PMC" xref: PMID:23102555 "Europe PMC" xref: PMID:23278376 "Europe PMC" xref: PMID:23439005 "Europe PMC" xref: PMID:23519403 "Europe PMC" xref: PMID:23542350 "Europe PMC" xref: PMID:23651563 "Europe PMC" xref: PMID:23682619 "Europe PMC" xref: PMID:23726247 "Europe PMC" xref: PMID:23792171 "Europe PMC" xref: PMID:23861389 "Europe PMC" xref: PMID:23892748 "Europe PMC" xref: PMID:23893017 "Europe PMC" xref: PMID:23987445 "Europe PMC" xref: PMID:23987991 "Europe PMC" xref: PMID:23991114 "Europe PMC" xref: PMID:7526642 "Europe PMC" is_a: CHEBI:35273 ! quaternary ammonium salt is_a: CHEBI:36094 ! organic chloride salt relationship: has_role CHEBI:27780 ! detergent relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:48218 ! antiseptic drug relationship: has_role CHEBI:48219 ! disinfectant [Term] id: CHEBI:30297 name: antimonite namespace: chebi_ontology def: "A trivalent inorganic anion obtained by removal of all three protons from antimonous acid." [] subset: 3_STAR synonym: "-3" RELATED CHARGE [ChEBI] synonym: "168.889" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "169.75820" RELATED MASS [ChEBI] synonym: "[O-][Sb]([O-])[O-]" RELATED SMILES [ChEBI] synonym: "[SbO3](3-)" RELATED [ChEBI] synonym: "antimonite" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/3O.Sb/q3*-1;" RELATED InChI [ChEBI] synonym: "JXYAODGLKNBUTA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "O3Sb" RELATED FORMULA [ChEBI] synonym: "SbO3(3-)" RELATED [IUPAC] synonym: "trioxidoantimonate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxoantimonate(3-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxoantimonate(III)" EXACT IUPAC_NAME [IUPAC] xref: PMID:17419726 "Europe PMC" is_a: CHEBI:36921 ! antimony oxoanion is_a: CHEBI:79387 ! trivalent inorganic anion relationship: is_conjugate_base_of CHEBI:49870 ! antimonous acid [Term] id: CHEBI:30347 name: ethylenediamine namespace: chebi_ontology def: "An alkane-alpha,omega-diamine in which the alkane is ethane." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,2-ethanediamine" RELATED [IUPAC] synonym: "60.069" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "60.09840" RELATED MASS [ChEBI] synonym: "C2H8N2" RELATED FORMULA [ChEBI] synonym: "en" RELATED [IUPAC] synonym: "ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC] synonym: "ethylenediamine" EXACT [IUPAC] synonym: "InChI=1S/C2H8N2/c3-1-2-4/h1-4H2" RELATED InChI [ChEBI] synonym: "NCCN" RELATED SMILES [ChEBI] synonym: "PIICEJLVQHRZGT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:605263 "Beilstein" xref: CAS:107-15-3 "NIST Chemistry WebBook" xref: Gmelin:1098 "Gmelin" xref: HMDB:HMDB31225 xref: KEGG:D01114 xref: MetaCyc:CPD-3682 xref: PDBeChem:EDN xref: PMID:21616561 "Europe PMC" xref: PMID:3692019 "Europe PMC" xref: PMID:7070713 "Europe PMC" xref: Reaxys:605263 "Reaxys" xref: Wikipedia:Ethylenediamine is_a: CHEBI:35411 ! alkane-alpha,omega-diamine relationship: has_parent_hydride CHEBI:42266 ! ethane relationship: has_role CHEBI:51373 ! GABA agonist [Term] id: CHEBI:30351 name: 2,2'-bipyridine namespace: chebi_ontology def: "A bipyridine in which the two pyridine moieties are linked by a bond between positions C-2 and C-2'." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "156.069" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "156.18400" RELATED MASS [ChEBI] synonym: "2,2'-Bipyridin" RELATED [ChemIDplus] synonym: "2,2'-bipyridine" EXACT IUPAC_NAME [IUPAC] synonym: "2,2'-bipyridyl" RELATED [IUPAC] synonym: "2,2'-dipyridine" RELATED [ChemIDplus] synonym: "2,2'-dipyridyl" RELATED [ChemIDplus] synonym: "2-(2-pyridyl)pyridine" RELATED [ChemIDplus] synonym: "alpha,alpha'-bipyridine" RELATED [NIST_Chemistry_WebBook] synonym: "alpha,alpha'-bipyridyl" RELATED [NIST_Chemistry_WebBook] synonym: "alpha,alpha'-dipyridine" RELATED [NIST_Chemistry_WebBook] synonym: "alpha,alpha'-dipyridyl" RELATED [NIST_Chemistry_WebBook] synonym: "bpy" RELATED [IUPAC] synonym: "C10H8N2" RELATED FORMULA [ChEBI] synonym: "c1ccc(nc1)-c1ccccn1" RELATED SMILES [ChEBI] synonym: "InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H" RELATED InChI [ChEBI] synonym: "ROFVEXUMMXZLPA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:113089 "Beilstein" xref: CAS:366-18-7 "ChemIDplus" xref: Gmelin:3720 "Gmelin" xref: Gmelin:936807 "Gmelin" xref: MetaCyc:CPD-8819 xref: PMID:11564534 "Europe PMC" xref: PMID:15998024 "Europe PMC" xref: Reaxys:113089 "Reaxys" xref: Wikipedia:2\,2%27-Bipyridine is_a: CHEBI:35545 ! bipyridine relationship: has_role CHEBI:52214 ! ligand [Term] id: CHEBI:30356 name: isobutyl group namespace: chebi_ontology subset: 3_STAR synonym: "(CH3)2CH-CH2-" RELATED [IUPAC] synonym: "-CH2-CH(CH3)2" RELATED [ChEBI] synonym: "0" RELATED CHARGE [ChEBI] synonym: "2-methylpropan-1-ido" EXACT IUPAC_NAME [IUPAC] synonym: "2-methylpropyl" EXACT IUPAC_NAME [IUPAC] synonym: "57.070" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "57.11426" RELATED MASS [ChEBI] synonym: "C4H9" RELATED FORMULA [ChEBI] synonym: "iBu" RELATED [CBN] synonym: "isobutyl" EXACT IUPAC_NAME [IUPAC] synonym: "leucine side-chain" RELATED [ChEBI] is_a: CHEBI:22323 ! alkyl group is_a: CHEBI:50325 ! proteinogenic amino-acid side-chain group relationship: is_substituent_group_from CHEBI:30363 ! isobutane [Term] id: CHEBI:30362 name: isopentane namespace: chebi_ontology def: "An alkane that is butane substituted by a methyl group at position 2." [] subset: 3_STAR synonym: "(CH3)2CH-CH2-CH3" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,1,2-trimethylethane" RELATED [NIST_Chemistry_WebBook] synonym: "1,1-dimethylpropane" RELATED [NIST_Chemistry_WebBook] synonym: "2-methylbutane" EXACT IUPAC_NAME [IUPAC] synonym: "72.094" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "72.14878" RELATED MASS [ChEBI] synonym: "C5H12" RELATED FORMULA [ChEBI] synonym: "CCC(C)C" RELATED SMILES [ChEBI] synonym: "dimethylethylmethane" RELATED [ChemIDplus] synonym: "InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3" RELATED InChI [ChEBI] synonym: "iso-C5H12" RELATED [NIST_Chemistry_WebBook] synonym: "iso-pentane" RELATED [NIST_Chemistry_WebBook] synonym: "isoamylhydride" RELATED [ChemIDplus] synonym: "isopentane" EXACT IUPAC_NAME [IUPAC] synonym: "QWTDNUCVQCZILF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "R-601a" RELATED [ChEBI] xref: Beilstein:1730723 "Beilstein" xref: CAS:78-78-4 "ChemIDplus" xref: Gmelin:49318 "Gmelin" xref: PMID:21481069 "Europe PMC" xref: PMID:23904008 "Europe PMC" xref: PMID:24833189 "Europe PMC" xref: PMID:24932627 "Europe PMC" xref: Reaxys:1730723 "Reaxys" xref: Wikipedia:Isopentane is_a: CHEBI:18310 ! alkane relationship: has_role CHEBI:78433 ! refrigerant [Term] id: CHEBI:30363 name: isobutane namespace: chebi_ontology def: "An alkane that is propane substituted by a methyl group at position 2." [] subset: 3_STAR synonym: "(CH3)2CH-CH3" RELATED [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "2-methylpropane" EXACT IUPAC_NAME [IUPAC] synonym: "58.078" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "58.12220" RELATED MASS [ChEBI] synonym: "C4H10" RELATED FORMULA [ChEBI] synonym: "CC(C)C" RELATED SMILES [ChEBI] synonym: "E943b" RELATED [ChEBI] synonym: "InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3" RELATED InChI [ChEBI] synonym: "isobutane" EXACT IUPAC_NAME [IUPAC] synonym: "NNPPMTNAJDCUHE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "R-600a" RELATED [ChEBI] xref: Beilstein:1730720 "Beilstein" xref: CAS:75-28-5 "NIST Chemistry WebBook" xref: Gmelin:1301 "Gmelin" xref: KEGG:D04623 xref: PMID:24179026 "Europe PMC" xref: PMID:24464945 "Europe PMC" xref: Reaxys:1730720 "Reaxys" xref: Wikipedia:Isobutane is_a: CHEBI:18310 ! alkane relationship: has_role CHEBI:78017 ! food propellant relationship: has_role CHEBI:78433 ! refrigerant [Term] id: CHEBI:30408 name: iron-sulfur cluster namespace: chebi_ontology alt_id: CHEBI:24878 alt_id: CHEBI:5976 def: "An iron-sulfur cluster is a unit comprising two or more iron atoms and bridging sulfur ligands." [] subset: 3_STAR synonym: "[nFe-xS]" RELATED [IUBMB] synonym: "Fe-S clusters" RELATED [IUBMB] synonym: "Iron-sulfur" RELATED [KEGG_COMPOUND] synonym: "Iron-sulfur cluster" EXACT [KEGG_COMPOUND] synonym: "iron-sulfur cluster" EXACT IUPAC_NAME [IUPAC] synonym: "iron-sulfur cluster" EXACT [UniProt] synonym: "iron-sulfur clusters" RELATED [ChEBI] xref: COMe:BIM000452 xref: KEGG:C00824 is_a: CHEBI:25214 ! metal-sulfur cluster is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:30412 name: monoatomic dication namespace: chebi_ontology alt_id: CHEBI:23856 alt_id: CHEBI:4665 subset: 3_STAR synonym: "+2" RELATED CHARGE [ChEBI] synonym: "0.00000" RELATED MASS [ChEBI] synonym: "[*++]" RELATED SMILES [ChEBI] synonym: "Divalent cation" RELATED [KEGG_COMPOUND] synonym: "divalent cation" RELATED [UniProt] synonym: "divalent inorganic cations" RELATED [ChEBI] synonym: "monoatomic dications" RELATED [ChEBI] xref: KEGG:C00572 is_a: CHEBI:23906 ! monoatomic cation [Term] id: CHEBI:30452 name: tellurium atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "127.60000" RELATED MASS [ChEBI] synonym: "129.906" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "52Te" RELATED [IUPAC] synonym: "[Te]" RELATED SMILES [ChEBI] synonym: "InChI=1S/Te" RELATED InChI [ChEBI] synonym: "PORWMNRCUJJQNO-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Te" RELATED FORMULA [ChEBI] synonym: "Te" RELATED [IUPAC] synonym: "Tellur" RELATED [ChEBI] synonym: "tellure" RELATED [ChEBI] synonym: "tellurium" EXACT IUPAC_NAME [IUPAC] synonym: "tellurium" RELATED [ChEBI] synonym: "teluro" RELATED [ChEBI] xref: CAS:13494-80-9 "ChemIDplus" xref: Gmelin:16309 "Gmelin" xref: WebElements:Te is_a: CHEBI:137980 ! metalloid atom is_a: CHEBI:33303 ! chalcogen [Term] id: CHEBI:30465 name: tellurous acid namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "177.61408" RELATED MASS [ChEBI] synonym: "179.907" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "[H]O[Te](=O)O[H]" RELATED SMILES [ChEBI] synonym: "[TeO(OH)2]" RELATED [IUPAC] synonym: "dihydroxidooxidotellurium" EXACT IUPAC_NAME [IUPAC] synonym: "H2O3Te" RELATED FORMULA [ChEBI] synonym: "H2TeO3" RELATED [IUPAC] synonym: "InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)" RELATED InChI [ChEBI] synonym: "SITVSCPRJNYAGV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "tellurige Saeure" RELATED [ChEBI] synonym: "tellurous acid" EXACT IUPAC_NAME [IUPAC] xref: Gmelin:25627 "Gmelin" is_a: CHEBI:33519 ! tellurium oxoacid relationship: is_conjugate_acid_of CHEBI:33522 ! hydrogentellurite [Term] id: CHEBI:30477 name: tellurite namespace: chebi_ontology subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "175.59820" RELATED MASS [ChEBI] synonym: "177.891" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "[O-][Te]([O-])=O" RELATED SMILES [ChEBI] synonym: "[TeO3](2-)" RELATED [ChEBI] synonym: "InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2" RELATED InChI [ChEBI] synonym: "O3Te" RELATED FORMULA [ChEBI] synonym: "SITVSCPRJNYAGV-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] synonym: "Tellurate (TeO3(2-))" RELATED [ChemIDplus] synonym: "tellurite" EXACT [UniProt] synonym: "TeO3(2-)" RELATED [IUPAC] synonym: "trioxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxotellurate(2-)" EXACT IUPAC_NAME [IUPAC] synonym: "trioxotellurate(IV)" EXACT IUPAC_NAME [IUPAC] xref: CAS:15852-22-9 "ChemIDplus" xref: colombos:TELLURITE xref: Gmelin:100741 "Gmelin" xref: Wikipedia:Tellurite_(ion) is_a: CHEBI:33520 ! tellurium oxoanion relationship: is_conjugate_base_of CHEBI:33522 ! hydrogentellurite [Term] id: CHEBI:30488 name: sulfonium namespace: chebi_ontology subset: 3_STAR synonym: "+1" RELATED CHARGE [ChEBI] synonym: "34.996" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "35.08982" RELATED MASS [ChEBI] synonym: "[H][S+]([H])[H]" RELATED SMILES [ChEBI] synonym: "[SH3](+)" RELATED [ChEBI] synonym: "H3S" RELATED FORMULA [ChEBI] synonym: "H3S(+)" RELATED [IUPAC] synonym: "H3S+" RELATED [NIST_Chemistry_WebBook] synonym: "InChI=1S/H2S/h1H2/p+1" RELATED InChI [ChEBI] synonym: "RWSOTUBLDIXVET-UHFFFAOYSA-O" RELATED InChIKey [ChEBI] synonym: "sulfanium" EXACT IUPAC_NAME [IUPAC] synonym: "sulfonium" EXACT IUPAC_NAME [IUPAC] synonym: "sulphonium" RELATED [ChEBI] synonym: "trihydridosulfur(1+)" EXACT IUPAC_NAME [IUPAC] xref: CAS:18155-21-0 "NIST Chemistry WebBook" xref: Gmelin:307 "Gmelin" is_a: CHEBI:26830 ! sulfonium compound is_a: CHEBI:33535 ! sulfur hydride is_a: CHEBI:50313 ! onium cation relationship: is_conjugate_acid_of CHEBI:16136 ! hydrogen sulfide [Term] id: CHEBI:30512 name: silver atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "106.905" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "107.86820" RELATED MASS [ChEBI] synonym: "47Ag" RELATED [IUPAC] synonym: "[Ag]" RELATED SMILES [ChEBI] synonym: "Ag" RELATED [IUPAC] synonym: "Ag" RELATED FORMULA [ChEBI] synonym: "argent" RELATED [ChEBI] synonym: "argentum" RELATED [IUPAC] synonym: "BQCADISMDOOEFD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/Ag" RELATED InChI [ChEBI] synonym: "plata" RELATED [ChEBI] synonym: "Silber" RELATED [ChemIDplus] synonym: "silver" EXACT IUPAC_NAME [IUPAC] synonym: "silver" RELATED [ChEBI] xref: CAS:7440-22-4 "ChemIDplus" xref: WebElements:Ag is_a: CHEBI:33366 ! copper group element atom [Term] id: CHEBI:30513 name: antimony atom namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "120.904" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "121.76000" RELATED MASS [ChEBI] synonym: "51Sb" RELATED [IUPAC] synonym: "[Sb]" RELATED SMILES [ChEBI] synonym: "antimoine" RELATED [ChEBI] synonym: "Antimon" RELATED [ChEBI] synonym: "antimonio" RELATED [ChEBI] synonym: "antimony" EXACT IUPAC_NAME [IUPAC] synonym: "antimony" RELATED [ChEBI] synonym: "InChI=1S/Sb" RELATED InChI [ChEBI] synonym: "Sb" RELATED [IUPAC] synonym: "Sb" RELATED FORMULA [ChEBI] synonym: "stibium" RELATED [IUPAC] synonym: "WATWJIUSRGPENY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: WebElements:Sb is_a: CHEBI:137980 ! metalloid atom is_a: CHEBI:33300 ! pnictogen [Term] id: CHEBI:30531 name: pimelic acid namespace: chebi_ontology alt_id: CHEBI:20709 alt_id: CHEBI:24517 alt_id: CHEBI:44980 def: "An alpha,omega-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1,5-pentanedicarboxylic acid" RELATED [ChemIDplus] synonym: "160.074" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "160.16778" RELATED MASS [ChEBI] synonym: "6-carboxyhexanoic acid" RELATED [ChEBI] synonym: "C7H12O4" RELATED FORMULA [KEGG_COMPOUND] synonym: "Heptanedioic acid" RELATED [KEGG_COMPOUND] synonym: "heptanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)" RELATED InChI [ChEBI] synonym: "OC(=O)CCCCCC(O)=O" RELATED SMILES [ChEBI] synonym: "Pimelate" RELATED [KEGG_COMPOUND] synonym: "PIMELIC ACID" EXACT [PDBeChem] synonym: "Pimelic acid" EXACT [KEGG_COMPOUND] synonym: "pimelic acid" EXACT [UniProt] synonym: "WLJVNTCWHIRURA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1210024 "Beilstein" xref: CAS:111-16-0 "KEGG COMPOUND" xref: DrugBank:DB01856 xref: Gmelin:261058 "Gmelin" xref: HMDB:HMDB00857 xref: KEGG:C02656 xref: KNApSAcK:C00001199 xref: LIPID_MAPS_instance:LMFA01170051 "LIPID MAPS" xref: MetaCyc:CPD-205 xref: PDBeChem:PML xref: PMID:20693992 "Europe PMC" xref: PMID:21437340 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:24486440 "Europe PMC" xref: Reaxys:1210024 "Reaxys" xref: Wikipedia:Pimelic_acid is_a: CHEBI:28383 ! alpha,omega-dicarboxylic acid relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:83056 ! Daphnia magna metabolite relationship: is_conjugate_acid_of CHEBI:17774 ! pimelate(1-) [Term] id: CHEBI:30612 name: D-glucarate(2-) namespace: chebi_ontology alt_id: CHEBI:12953 alt_id: CHEBI:20980 alt_id: CHEBI:42731 def: "Dicarboxylate anion of D-glucaric acid; major species at pH 7.3." [] subset: 3_STAR synonym: "(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "-2" RELATED CHARGE [ChEBI] synonym: "208.022" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "208.12292" RELATED MASS [ChEBI] synonym: "C6H8O8" RELATED FORMULA [ChEBI] synonym: "D-GLUCARATE" RELATED [PDBeChem] synonym: "D-glucarate" EXACT IUPAC_NAME [IUPAC] synonym: "D-glucarate" RELATED [UniProt] synonym: "DSLZVSRJTYRBFB-LLEIAEIESA-L" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1" RELATED InChI [ChEBI] synonym: "O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O" RELATED SMILES [ChEBI] xref: Beilstein:3909239 "Beilstein" xref: Gmelin:407929 "Gmelin" xref: KEGG:C00818 "ChEBI" xref: PDBeChem:GKR is_a: CHEBI:30613 ! glucarate(2-) relationship: is_conjugate_base_of CHEBI:33801 ! D-glucarate(1-) [Term] id: CHEBI:30613 name: glucarate(2-) namespace: chebi_ontology alt_id: CHEBI:14311 alt_id: CHEBI:24256 def: "A glucaric acid anion that is the dianion obtained by the deprotonation of both the carboxy groups of glucaric acid." [] subset: 3_STAR synonym: "glucarate" EXACT IUPAC_NAME [IUPAC] synonym: "glucarate" RELATED [UniProt] is_a: CHEBI:48914 ! glucaric acid anion relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:35392 ! glucarate(1-) [Term] id: CHEBI:30616 name: ATP(4-) namespace: chebi_ontology def: "A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ATP; major species present at pH 7.3." [] subset: 3_STAR synonym: "-4" RELATED CHARGE [ChEBI] synonym: "502.964" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "503.14946" RELATED MASS [ChEBI] synonym: "adenosine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC] synonym: "ATP" RELATED [UniProt] synonym: "atp" RELATED [IUPAC] synonym: "C10H12N5O13P3" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1" RELATED InChI [ChEBI] synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O" RELATED SMILES [ChEBI] synonym: "ZKHQWZAMYRWXGA-KQYNXXCUSA-J" RELATED InChIKey [ChEBI] xref: Beilstein:3581767 "Beilstein" xref: Gmelin:342798 "Gmelin" is_a: CHEBI:61557 ! nucleoside triphosphate(4-) relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_base_of CHEBI:57299 ! ATP(3-) [Term] id: CHEBI:30655 name: L-homoserine lactone namespace: chebi_ontology def: "The L-enantiomer of homoserine lactone." [] subset: 3_STAR synonym: "(3R)-3-amino-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "101.048" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "101.10390" RELATED MASS [ChEBI] synonym: "C4H7NO2" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1" RELATED InChI [ChEBI] synonym: "L-homoserine lactone" EXACT IUPAC_NAME [IUPAC] synonym: "N[C@H]1CCOC1=O" RELATED SMILES [ChEBI] synonym: "QJPWUUJVYOJNMH-VKHMYHEASA-N" RELATED InChIKey [ChEBI] xref: Beilstein:80586 "Beilstein" is_a: CHEBI:17289 ! homoserine lactone relationship: is_conjugate_base_of CHEBI:58633 ! L-homoserine lactone(1+) relationship: is_enantiomer_of CHEBI:30657 ! D-homoserine lactone [Term] id: CHEBI:30657 name: D-homoserine lactone namespace: chebi_ontology def: "The D-enantiomer of homoserine lactone." [] subset: 3_STAR synonym: "(3S)-3-amino-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "101.048" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "101.10390" RELATED MASS [ChEBI] synonym: "C4H7NO2" RELATED FORMULA [ChEBI] synonym: "D-homoserine lactone" EXACT IUPAC_NAME [IUPAC] synonym: "InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m1/s1" RELATED InChI [ChEBI] synonym: "N[C@@H]1CCOC1=O" RELATED SMILES [ChEBI] synonym: "QJPWUUJVYOJNMH-GSVOUGTGSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:80585 "Beilstein" is_a: CHEBI:17289 ! homoserine lactone relationship: is_enantiomer_of CHEBI:30655 ! L-homoserine lactone [Term] id: CHEBI:30740 name: ethylene glycol bis(2-aminoethyl)tetraacetic acid namespace: chebi_ontology def: "A diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-[bis(carboxymethyl)amino]ethyl group respectively." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "2,2',2'',2'''-[ethane-1,2-diylbis(oxyethane-2,1-diylnitrilo)]tetraacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "3,12-bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioic acid" RELATED [ChemIDplus] synonym: "380.143" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "380.34784" RELATED MASS [ChEBI] synonym: "[ethylenebis(oxyethylenenitrilo)]tetraacetic acid" RELATED [ChEBI] synonym: "C14H24N2O10" RELATED FORMULA [ChEBI] synonym: "DEFVIWRASFVYLL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "EGTA" RELATED [ChemIDplus] synonym: "Egtazic acid" RELATED [ChemIDplus] synonym: "ethylene glycol bis(beta-aminoethyl ether)-N,N,N',N'-tetraacetic acid" RELATED [ChEBI] synonym: "ethylene glycol-O,O'-bis(2-aminoethyl)-N,N,N',N'-tetraacetic acid" RELATED [ChEBI] synonym: "H4egta" RELATED [IUPAC] synonym: "InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)" RELATED InChI [ChEBI] synonym: "OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O" RELATED SMILES [ChEBI] xref: Beilstein:1717370 "Beilstein" xref: CAS:67-42-5 "ChemIDplus" xref: Gmelin:234970 "Gmelin" xref: PMID:11034152 "Europe PMC" xref: PMID:18804143 "Europe PMC" xref: Reaxys:1717370 "Reaxys" xref: Wikipedia:EGTA_(chemical) is_a: CHEBI:35742 ! tetracarboxylic acid is_a: CHEBI:46786 ! diether is_a: CHEBI:50996 ! tertiary amino compound relationship: has_role CHEBI:38161 ! chelator [Term] id: CHEBI:30745 name: phenylacetic acid namespace: chebi_ontology alt_id: CHEBI:25977 alt_id: CHEBI:44686 alt_id: CHEBI:8085 def: "A monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "136.052" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "136.14792" RELATED MASS [ChEBI] synonym: "2-PHENYLACETIC ACID" RELATED [PDBeChem] synonym: "2-Phenylethanoic acid" RELATED [HMDB] synonym: "alpha-toluic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Benzeneacetic acid" RELATED [KEGG_COMPOUND] synonym: "benzeneacetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Benzylformic acid" RELATED [KEGG_COMPOUND] synonym: "C8H8O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)" RELATED InChI [ChEBI] synonym: "OC(=O)Cc1ccccc1" RELATED SMILES [ChEBI] synonym: "Omega-Phenylacetic acid" RELATED [HMDB] synonym: "omega-phenylacetic acid" RELATED [HMDB] synonym: "PA" RELATED [ChEBI] synonym: "Phenylacetic acid" EXACT [KEGG_COMPOUND] synonym: "phenylacetic acid" EXACT IUPAC_NAME [IUPAC] synonym: "WLJVXDMOQOGPHL-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1099647 "Beilstein" xref: CAS:103-82-2 "ChemIDplus" xref: Drug_Central:4624 "DrugCentral" xref: ECMDB:ECMDB04128 xref: Gmelin:68976 "Gmelin" xref: HMDB:HMDB00209 xref: KEGG:C07086 xref: KNApSAcK:C00000750 xref: MetaCyc:PHENYLACETATE xref: PDBeChem:PAC xref: PMID:12147706 "Europe PMC" xref: PMID:12569987 "Europe PMC" xref: PMID:15057459 "Europe PMC" xref: PMID:15506622 "Europe PMC" xref: PMID:15646820 "Europe PMC" xref: PMID:17622769 "Europe PMC" xref: PMID:2083978 "Europe PMC" xref: PMID:24587751 "Europe PMC" xref: PMID:24631718 "Europe PMC" xref: PMID:7544181 "Europe PMC" xref: PMID:7716788 "Europe PMC" xref: Reaxys:1099647 "Reaxys" xref: Wikipedia:Phenylacetic_acid xref: YMDB:YMDB00891 is_a: CHEBI:22712 ! benzenes is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_functional_parent CHEBI:15366 ! acetic acid relationship: has_role CHEBI:22676 ! auxin relationship: has_role CHEBI:27026 ! toxin relationship: has_role CHEBI:35219 ! plant growth retardant relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76956 ! Aspergillus metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:90318 ! EC 6.4.1.1 (pyruvate carboxylase) inhibitor relationship: is_conjugate_acid_of CHEBI:18401 ! phenylacetate [Term] id: CHEBI:30746 name: benzoic acid namespace: chebi_ontology alt_id: CHEBI:22722 alt_id: CHEBI:3029 alt_id: CHEBI:41051 def: "A compound comprising a benzene ring core carrying a carboxylic acid substituent." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "122.037" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "122.12130" RELATED MASS [ChEBI] synonym: "acide benzoique" RELATED [ChEBI] synonym: "Aromatic carboxylic acid" RELATED [KEGG_COMPOUND] synonym: "Benzenecarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "Benzeneformic acid" RELATED [HMDB] synonym: "Benzenemethanoic acid" RELATED [HMDB] synonym: "Benzoesaeure" RELATED [ChEBI] synonym: "BENZOIC ACID" EXACT [PDBeChem] synonym: "Benzoic acid" EXACT [KEGG_COMPOUND] synonym: "benzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "C7H6O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "Dracylic acid" RELATED [KEGG_COMPOUND] synonym: "E210" RELATED [ChEBI] synonym: "InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)" RELATED InChI [ChEBI] synonym: "OC(=O)c1ccccc1" RELATED SMILES [ChEBI] synonym: "Phenylcarboxylic acid" RELATED [HMDB] synonym: "Phenylformic acid" RELATED [KEGG_COMPOUND] synonym: "WPYMKLBDIGXBTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:636131 "Beilstein" xref: CAS:65-85-0 "ChemIDplus" xref: Drug_Central:4664 "DrugCentral" xref: DrugBank:DB03793 xref: Gmelin:2946 "Gmelin" xref: HMDB:HMDB01870 xref: KEGG:C00180 xref: KEGG:C00539 xref: KEGG:D00038 xref: KNApSAcK:C00000207 xref: LINCS:LSM-37118 xref: MetaCyc:BENZOATE xref: PDBeChem:BEZ xref: PMID:16728954 "Europe PMC" xref: PMID:17439666 "Europe PMC" xref: PMID:18314336 "Europe PMC" xref: Reaxys:636131 "Reaxys" xref: Wikipedia:Benzoic_Acid xref: YMDB:YMDB02301 is_a: CHEBI:22723 ! benzoic acids relationship: has_role CHEBI:64996 ! EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor relationship: has_role CHEBI:65001 ! EC 3.1.1.3 (triacylglycerol lipase) inhibitor relationship: has_role CHEBI:65256 ! antimicrobial food preservative relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: has_role CHEBI:88188 ! drug allergen relationship: is_conjugate_acid_of CHEBI:16150 ! benzoate [Term] id: CHEBI:30751 name: formic acid namespace: chebi_ontology alt_id: CHEBI:24082 alt_id: CHEBI:42460 alt_id: CHEBI:5145 def: "The simplest carboxylic acid, containing a single carbon. Occurs naturally in various sources including the venom of bee and ant stings, and is a useful organic synthetic reagent. Principally used as a preservative and antibacterial agent in livestock feed. Induces severe metabolic acidosis and ocular injury in human subjects." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "46.005" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "46.02538" RELATED MASS [ChEBI] synonym: "[H]C(O)=O" RELATED SMILES [ChEBI] synonym: "Acide formique" RELATED [ChemIDplus] synonym: "Ameisensaeure" RELATED [ChemIDplus] synonym: "aminic acid" RELATED [ChemIDplus] synonym: "BDAGIHXWWSANSR-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "bilorin" RELATED [ChemIDplus] synonym: "CH2O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "FORMIC ACID" EXACT [PDBeChem] synonym: "Formic acid" EXACT [KEGG_COMPOUND] synonym: "formic acid" EXACT IUPAC_NAME [IUPAC] synonym: "formylic acid" RELATED [ChemIDplus] synonym: "H-COOH" RELATED [IUPAC] synonym: "HCO2H" RELATED [ChEBI] synonym: "HCOOH" RELATED [NIST_Chemistry_WebBook] synonym: "hydrogen carboxylic acid" RELATED [ChemIDplus] synonym: "InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)" RELATED InChI [ChEBI] synonym: "Methanoic acid" RELATED [KEGG_COMPOUND] synonym: "methoic acid" RELATED [ChEBI] xref: Beilstein:1209246 "Beilstein" xref: CAS:64-18-6 "NIST Chemistry WebBook" xref: DrugBank:DB01942 xref: Gmelin:1008 "Gmelin" xref: HMDB:HMDB00142 xref: KEGG:C00058 xref: KNApSAcK:C00001182 xref: LIPID_MAPS_instance:LMFA01010040 "LIPID MAPS" xref: MetaCyc:FORMATE xref: Patent:CN101481304 xref: PDBeChem:FMT xref: PMID:12591956 "Europe PMC" xref: PMID:14637377 "Europe PMC" xref: PMID:15811469 "Europe PMC" xref: PMID:16120414 "Europe PMC" xref: PMID:16185830 "Europe PMC" xref: PMID:16222862 "Europe PMC" xref: PMID:16230297 "Europe PMC" xref: PMID:16445901 "Europe PMC" xref: PMID:16465784 "Europe PMC" xref: PMID:18034701 "Europe PMC" xref: PMID:18397576 "Europe PMC" xref: PMID:22080171 "Europe PMC" xref: PMID:22280475 "Europe PMC" xref: PMID:22304812 "Europe PMC" xref: PMID:22385261 "Europe PMC" xref: PMID:22447125 "Europe PMC" xref: PMID:22483350 "Europe PMC" xref: PMID:22499553 "Europe PMC" xref: PMID:22540994 "Europe PMC" xref: PMID:22606986 "Europe PMC" xref: PMID:22622393 "Europe PMC" xref: PMID:3946945 "Europe PMC" xref: PMID:7361809 "Europe PMC" xref: Reaxys:1209246 "Reaxys" xref: Wikipedia:Formic_acid is_a: CHEBI:25384 ! monocarboxylic acid relationship: has_role CHEBI:25212 ! metabolite relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:48356 ! protic solvent relationship: has_role CHEBI:74783 ! astringent relationship: is_conjugate_acid_of CHEBI:15740 ! formate [Term] id: CHEBI:30753 name: 4-aminobenzoic acid namespace: chebi_ontology alt_id: CHEBI:113372 alt_id: CHEBI:1783 alt_id: CHEBI:20315 alt_id: CHEBI:44778 def: "An aminobenzoic acid in which the amino group is para to the carboxy group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-Amino-4-carboxybenzene" RELATED [HMDB] synonym: "137.048" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "137.13600" RELATED MASS [ChEBI] synonym: "4-Amino-benzoic acid" RELATED [ChEMBL] synonym: "4-Aminobenzoesaeure" RELATED [ChEBI] synonym: "4-AMINOBENZOIC ACID" EXACT [PDBeChem] synonym: "4-Aminobenzoic acid" EXACT [KEGG_COMPOUND] synonym: "4-aminobenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "4-Carboxyaniline" RELATED [HMDB] synonym: "4-Carboxyphenylamine" RELATED [HMDB] synonym: "ABEE" RELATED [KEGG_COMPOUND] synonym: "ALYNCZNDIQEVRV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "C7H7NO2" RELATED FORMULA [ChEBI] synonym: "gamma-Aminobenzoic acid" RELATED [HMDB] synonym: "gamma-aminobenzoic acid" RELATED [HMDB] synonym: "InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)" RELATED InChI [ChEBI] synonym: "Nc1ccc(cc1)C(O)=O" RELATED SMILES [ChEBI] synonym: "p-Aminobenzoesaeure" RELATED [ChEBI] synonym: "p-aminobenzoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "p-carboxyaniline" RELATED [HMDB] synonym: "p-carboxyphenylamine" RELATED [HMDB] synonym: "PABA" RELATED [NIST_Chemistry_WebBook] synonym: "para-aminobenzoic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:471605 "Beilstein" xref: CAS:150-13-0 "KEGG COMPOUND" xref: Drug_Central:2049 "DrugCentral" xref: DrugBank:DB02362 xref: ECMDB:ECMDB01392 xref: Gmelin:50150 "Gmelin" xref: HMDB:HMDB01392 xref: KEGG:C00568 xref: KEGG:D02456 xref: KNApSAcK:C00001401 xref: PDBeChem:PAB xref: PMID:12039592 "ChEMBL" xref: PMID:14745019 "Europe PMC" xref: PMID:15115392 "ChEMBL" xref: PMID:1527790 "ChEMBL" xref: PMID:16290145 "ChEMBL" xref: PMID:17149871 "ChEMBL" xref: PMID:17743450 "Europe PMC" xref: PMID:17800214 "Europe PMC" xref: PMID:19469519 "Europe PMC" xref: PMID:22767283 "Europe PMC" xref: PMID:22994574 "Europe PMC" xref: PMID:23063996 "Europe PMC" xref: PMID:23084339 "Europe PMC" xref: PMID:23144588 "Europe PMC" xref: PMID:23471007 "Europe PMC" xref: PMID:3599019 "ChEMBL" xref: PMID:3820215 "ChEMBL" xref: PMID:3950915 "ChEMBL" xref: PMID:8411009 "ChEMBL" xref: PMID:9406595 "ChEMBL" xref: Reaxys:471605 "Reaxys" xref: Wikipedia:4-Aminobenzoic_Acid xref: YMDB:YMDB00493 is_a: CHEBI:22495 ! aminobenzoic acid relationship: has_functional_parent CHEBI:30746 ! benzoic acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76971 ! Escherichia coli metabolite relationship: is_conjugate_acid_of CHEBI:17836 ! 4-aminobenzoate [Term] id: CHEBI:30754 name: anthranilic acid namespace: chebi_ontology alt_id: CHEBI:22577 alt_id: CHEBI:22578 alt_id: CHEBI:2757 alt_id: CHEBI:40980 def: "An aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "137.048" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "137.13600" RELATED MASS [ChEBI] synonym: "2-Aminobenzoesaeure" RELATED [ChEBI] synonym: "2-AMINOBENZOIC ACID" RELATED [PDBeChem] synonym: "2-aminobenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-carboxyaniline" RELATED [NIST_Chemistry_WebBook] synonym: "Anthranilic acid" EXACT [KEGG_COMPOUND] synonym: "C7H7NO2" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)" RELATED InChI [ChEBI] synonym: "Nc1ccccc1C(O)=O" RELATED SMILES [ChEBI] synonym: "o-Aminobenzoesaeure" RELATED [ChEBI] synonym: "o-Aminobenzoic acid" RELATED [KEGG_COMPOUND] synonym: "o-aminobenzoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "o-carboxyaniline" RELATED [NIST_Chemistry_WebBook] synonym: "RWZYAGGXGHYGMB-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Vitamin L1" RELATED [KEGG_COMPOUND] xref: Beilstein:471803 "Beilstein" xref: CAS:118-92-3 "KEGG COMPOUND" xref: DrugBank:DB04166 xref: Gmelin:3397 "Gmelin" xref: HMDB:HMDB01123 xref: KEGG:C00108 xref: KNApSAcK:C00007382 xref: MetaCyc:ANTHRANILATE xref: PDBeChem:BE2 xref: PMID:11680877 "Europe PMC" xref: PMID:19745702 "Europe PMC" xref: PMID:20511543 "Europe PMC" xref: PMID:22321994 "Europe PMC" xref: PMID:22341575 "Europe PMC" xref: PMID:22784643 "Europe PMC" xref: PMID:28166217 "Europe PMC" xref: PMID:9784247 "Europe PMC" xref: Reaxys:471803 "Reaxys" xref: Wikipedia:Anthranilic_acid is_a: CHEBI:22495 ! aminobenzoic acid relationship: has_role CHEBI:27314 ! water-soluble vitamin relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:16567 ! anthranilate [Term] id: CHEBI:30762 name: salicylate namespace: chebi_ontology alt_id: CHEBI:15061 alt_id: CHEBI:26595 def: "A monohydroxybenzoate that is the conjugate base of salicylic acid." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "137.024" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "137.11280" RELATED MASS [ChEBI] synonym: "2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC] synonym: "2-hydroxybenzoic acid ion(1-)" RELATED [ChemIDplus] synonym: "C7H5O3" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1" RELATED InChI [ChEBI] synonym: "o-hydroxybenzoate" RELATED [ChemIDplus] synonym: "Oc1ccccc1C([O-])=O" RELATED SMILES [ChEBI] synonym: "sal" RELATED [IUPAC] synonym: "Salicylate" EXACT [KEGG_COMPOUND] synonym: "salicylate" EXACT [UniProt] synonym: "YGSDEFSMJLZEOE-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:3605209 "Beilstein" xref: CAS:63-36-5 "ChemIDplus" xref: Gmelin:3417 "Gmelin" xref: KEGG:C00805 xref: PMID:16669002 "Europe PMC" xref: PMID:16934829 "Europe PMC" xref: Reaxys:3605209 "Reaxys" xref: UM-BBD_compID:c0043 "ChEBI" is_a: CHEBI:25388 ! monohydroxybenzoate relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:16914 ! salicylic acid [Term] id: CHEBI:30763 name: 4-hydroxybenzoic acid namespace: chebi_ontology alt_id: CHEBI:1858 alt_id: CHEBI:20398 alt_id: CHEBI:44949 def: "A monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "138.032" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "138.12074" RELATED MASS [ChEBI] synonym: "4-carboxyphenol" RELATED [NIST_Chemistry_WebBook] synonym: "4-Hydroxybenzoic acid" EXACT [KEGG_COMPOUND] synonym: "4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "C7H6O3" RELATED FORMULA [KEGG_COMPOUND] synonym: "FJKROLUGYXJWQN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)" RELATED InChI [ChEBI] synonym: "OC(=O)c1ccc(O)cc1" RELATED SMILES [ChEBI] synonym: "P-HYDROXYBENZOIC ACID" RELATED [PDBeChem] synonym: "p-hydroxybenzoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "p-salicylic acid" RELATED [NIST_Chemistry_WebBook] xref: Beilstein:970950 "Beilstein" xref: CAS:99-96-7 "KEGG COMPOUND" xref: DrugBank:DB04242 xref: ECMDB:ECMDB00500 xref: Gmelin:3102 "Gmelin" xref: HMDB:HMDB00500 xref: KEGG:C00156 xref: KNApSAcK:C00000856 xref: PDBeChem:PHB xref: PMID:17185273 "Europe PMC" xref: PMID:22770225 "Europe PMC" xref: PMID:24128482 "Europe PMC" xref: PMID:24236566 "Europe PMC" xref: Reaxys:970950 "Reaxys" xref: Wikipedia:4-Hydroxybenzoic_acid xref: YMDB:YMDB00495 is_a: CHEBI:25389 ! monohydroxybenzoic acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:17879 ! 4-hydroxybenzoate [Term] id: CHEBI:30768 name: propionic acid namespace: chebi_ontology alt_id: CHEBI:26304 alt_id: CHEBI:45227 alt_id: CHEBI:8476 def: "A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "74.037" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "74.07850" RELATED MASS [ChEBI] synonym: "acide propanoique" RELATED [ChEBI] synonym: "acide propionique" RELATED [NIST_Chemistry_WebBook] synonym: "C3H6O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "carboxyethane" RELATED [ChemIDplus] synonym: "CCC(O)=O" RELATED SMILES [ChEBI] synonym: "CH3-CH2-COOH" RELATED [IUPAC] synonym: "ethanecarboxylic acid" RELATED [ChemIDplus] synonym: "ethylformic acid" RELATED [ChemIDplus] synonym: "InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)" RELATED InChI [ChEBI] synonym: "metacetonic acid" RELATED [ChemIDplus] synonym: "methylacetic acid" RELATED [ChemIDplus] synonym: "PA" RELATED [ChEBI] synonym: "PROPANOIC ACID" RELATED [PDBeChem] synonym: "Propanoic acid" RELATED [KEGG_COMPOUND] synonym: "propanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "propioic acid" RELATED [LIPID_MAPS] synonym: "Propionic acid" EXACT [KEGG_COMPOUND] synonym: "propionic acid" EXACT [IUPAC] synonym: "Propionsaeure" RELATED [ChEBI] synonym: "propoic acid" RELATED [ChEBI] synonym: "pseudoacetic acid" RELATED [ChemIDplus] synonym: "XBDQKXXYIPTUBI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:506071 "Beilstein" xref: CAS:79-09-4 "NIST Chemistry WebBook" xref: DrugBank:DB03766 xref: Gmelin:1821 "Gmelin" xref: KEGG:C00163 xref: KEGG:D02310 xref: LIPID_MAPS_instance:LMFA01010003 "LIPID MAPS" xref: PDBeChem:PPI xref: PMID:15868474 "Europe PMC" xref: PMID:1628870 "Europe PMC" xref: PMID:16763906 "Europe PMC" is_a: CHEBI:26607 ! saturated fatty acid is_a: CHEBI:26666 ! short-chain fatty acid relationship: has_role CHEBI:86327 ! antifungal drug relationship: is_conjugate_acid_of CHEBI:17272 ! propionate [Term] id: CHEBI:30769 name: citric acid namespace: chebi_ontology alt_id: CHEBI:23322 alt_id: CHEBI:3727 alt_id: CHEBI:41523 def: "A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "192.027" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "192.12350" RELATED MASS [ChEBI] synonym: "2-Hydroxy-1,2,3-propanetricarboxylic acid" RELATED [KEGG_COMPOUND] synonym: "2-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC] synonym: "2-Hydroxytricarballylic acid" RELATED [KEGG_COMPOUND] synonym: "3-Carboxy-3-hydroxypentane-1,5-dioic acid" RELATED [HMDB] synonym: "C6H8O7" RELATED FORMULA [ChEBI] synonym: "CITRIC ACID" EXACT [PDBeChem] synonym: "Citric acid" EXACT [KEGG_COMPOUND] synonym: "citric acid" EXACT [UniProt] synonym: "Citronensaeure" RELATED [ChEBI] synonym: "E330" RELATED [ChEBI] synonym: "H3cit" RELATED [IUPAC] synonym: "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI] synonym: "KRKNYBCHXYNGOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI] xref: Beilstein:782061 "Beilstein" xref: CAS:77-92-9 "ChemIDplus" xref: Drug_Central:666 "DrugCentral" xref: DrugBank:DB04272 xref: Gmelin:4240 "Gmelin" xref: HMDB:HMDB00094 xref: KEGG:C00158 xref: KEGG:D00037 xref: KNApSAcK:C00007619 xref: MetaCyc:CIT xref: PDBeChem:CIT xref: PMID:11762832 "Europe PMC" xref: PMID:11782123 "Europe PMC" xref: PMID:11857437 "Europe PMC" xref: PMID:14537820 "Europe PMC" xref: PMID:15311880 "Europe PMC" xref: PMID:15934243 "Europe PMC" xref: PMID:16232627 "Europe PMC" xref: PMID:17190852 "Europe PMC" xref: PMID:17357118 "Europe PMC" xref: PMID:17604395 "Europe PMC" xref: PMID:18298573 "Europe PMC" xref: PMID:18960216 "Europe PMC" xref: PMID:19288211 "Europe PMC" xref: PMID:22115968 "Europe PMC" xref: PMID:22192423 "Europe PMC" xref: PMID:22264346 "Europe PMC" xref: PMID:22373571 "Europe PMC" xref: PMID:22509852 "Europe PMC" xref: Reaxys:782061 "Reaxys" xref: Wikipedia:Citric_Acid is_a: CHEBI:27093 ! tricarboxylic acid relationship: has_role CHEBI:33281 ! antimicrobial agent relationship: has_role CHEBI:38161 ! chelator relationship: has_role CHEBI:64049 ! food acidity regulator relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:35804 ! citrate(1-) [Term] id: CHEBI:30772 name: butyric acid namespace: chebi_ontology alt_id: CHEBI:113450 alt_id: CHEBI:22948 alt_id: CHEBI:3234 alt_id: CHEBI:41208 def: "A straight-chain saturated fatty acid that is butane in which one of the terminal methyl groups has been oxidised to a carboxy group." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-butanoic acid" RELATED [HMDB] synonym: "1-butyric acid" RELATED [HMDB] synonym: "1-propanecarboxylic acid" RELATED [MetaCyc] synonym: "4:0" RELATED [ChEBI] synonym: "88.052" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "88.10510" RELATED MASS [ChEBI] synonym: "acide butanoique" RELATED [IUPAC] synonym: "acide butyrique" RELATED [ChEBI] synonym: "butanic acid" RELATED [ChEBI] synonym: "Butanoate" RELATED [KEGG_COMPOUND] synonym: "BUTANOIC ACID" RELATED [PDBeChem] synonym: "Butanoic acid" RELATED [KEGG_COMPOUND] synonym: "butanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "butanoic acid" RELATED [UniProt] synonym: "butoic acid" RELATED [ChEBI] synonym: "Buttersaeure" RELATED [ChEBI] synonym: "Butyric acid" EXACT [KEGG_COMPOUND] synonym: "butyric acid" EXACT [IUPAC] synonym: "C4:0" RELATED [ChEBI] synonym: "C4H8O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "CCCC(O)=O" RELATED SMILES [ChEBI] synonym: "CH3-[CH2]2-COOH" RELATED [IUPAC] synonym: "ethylacetic acid" RELATED [NIST_Chemistry_WebBook] synonym: "FERIUCNNQQJTOY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)" RELATED InChI [ChEBI] synonym: "n-butanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-butyric acid" RELATED [NIST_Chemistry_WebBook] synonym: "propanecarboxylic acid" RELATED [HMDB] synonym: "propylformic acid" RELATED [MetaCyc] xref: Beilstein:906770 "Beilstein" xref: CAS:107-92-6 "KEGG COMPOUND" xref: DrugBank:DB03568 xref: Gmelin:26242 "Gmelin" xref: HMDB:HMDB00039 xref: KEGG:C00246 xref: KNApSAcK:C00001180 xref: LIPID_MAPS_instance:LMFA01010004 "LIPID MAPS" xref: MetaCyc:BUTYRIC_ACID xref: PDBeChem:BUA xref: PMID:10736622 "Europe PMC" xref: PMID:10956204 "ChEMBL" xref: PMID:11201044 "Europe PMC" xref: PMID:11208715 "Europe PMC" xref: PMID:11238216 "Europe PMC" xref: PMID:11305323 "Europe PMC" xref: PMID:12068484 "Europe PMC" xref: PMID:13678314 "Europe PMC" xref: PMID:14962641 "Europe PMC" xref: PMID:1542095 "ChEMBL" xref: PMID:15809727 "Europe PMC" xref: PMID:15810631 "Europe PMC" xref: PMID:15938880 "Europe PMC" xref: PMID:19318247 "Europe PMC" xref: PMID:19366864 "Europe PMC" xref: PMID:19703412 "Europe PMC" xref: PMID:21699495 "Europe PMC" xref: PMID:22038864 "Europe PMC" xref: PMID:22194341 "Europe PMC" xref: PMID:22322557 "Europe PMC" xref: PMID:22339023 "Europe PMC" xref: PMID:22466881 "Europe PMC" xref: Reaxys:906770 "Reaxys" xref: Wikipedia:Butyric_acid is_a: CHEBI:26666 ! short-chain fatty acid is_a: CHEBI:39418 ! straight-chain saturated fatty acid relationship: has_role CHEBI:131604 ! Mycoplasma genitalium metabolite relationship: has_role CHEBI:84087 ! human urinary metabolite relationship: is_conjugate_acid_of CHEBI:17968 ! butyrate [Term] id: CHEBI:30776 name: hexanoic acid namespace: chebi_ontology alt_id: CHEBI:24571 alt_id: CHEBI:40213 alt_id: CHEBI:5702 def: "A C6, straight-chain saturated fatty acid." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-hexanoic acid" RELATED [ChemIDplus] synonym: "1-pentanecarboxylic acid" RELATED [ChemIDplus] synonym: "116.084" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "116.15830" RELATED MASS [ChEBI] synonym: "6:0" RELATED [ChEBI] synonym: "butylacetic acid" RELATED [ChemIDplus] synonym: "C6:0" RELATED [ChEBI] synonym: "C6H12O2" RELATED FORMULA [KEGG_COMPOUND] synonym: "caproic acid" RELATED [ChEBI] synonym: "capronic acid" RELATED [NIST_Chemistry_WebBook] synonym: "CCCCCC(O)=O" RELATED SMILES [ChEBI] synonym: "CH3-[CH2]4-COOH" RELATED [IUPAC] synonym: "FUZZWVXGSFPDMH-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "Hexanoate" RELATED [KEGG_COMPOUND] synonym: "HEXANOIC ACID" EXACT [PDBeChem] synonym: "Hexanoic acid" EXACT [KEGG_COMPOUND] synonym: "hexanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "hexoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Hexylic acid" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)" RELATED InChI [ChEBI] synonym: "n-Caproic acid" RELATED [KEGG_COMPOUND] synonym: "n-hexanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-hexoic acid" RELATED [ChemIDplus] synonym: "n-hexylic acid" RELATED [ChemIDplus] synonym: "Pentanecarboxylic acid" RELATED [ChemIDplus] synonym: "pentiformic acid" RELATED [ChemIDplus] synonym: "pentylformic acid" RELATED [ChemIDplus] xref: Beilstein:773837 "Beilstein" xref: CAS:142-62-1 "ChemIDplus" xref: ECMDB:ECMDB21229 xref: Gmelin:185066 "Gmelin" xref: HMDB:HMDB00535 xref: KEGG:C01585 xref: KNApSAcK:C00001218 xref: LIPID_MAPS_instance:LMFA01010006 "LIPID MAPS" xref: MetaCyc:HEXANOATE xref: PDBeChem:6NA xref: PMID:10685018 "Europe PMC" xref: PMID:1556177 "Europe PMC" xref: PMID:24357269 "Europe PMC" xref: PMID:24924750 "Europe PMC" xref: Reaxys:773837 "Reaxys" xref: Wikipedia:Hexanoic_acid xref: YMDB:YMDB01424 is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:17120 ! hexanoate [Term] id: CHEBI:30779 name: succinate(1-) namespace: chebi_ontology def: "A dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxy groups of succinic acid." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "117.019" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "117.08010" RELATED MASS [ChEBI] synonym: "3-carboxypropanoate" EXACT IUPAC_NAME [IUPAC] synonym: "Butanedioic acid, conjugate base" RELATED [NIST_Chemistry_WebBook] synonym: "C4H5O4" RELATED FORMULA [ChEBI] synonym: "HOOC-CH2-CH2-COO(-)" RELATED [ChEBI] synonym: "hydrogen succinate" RELATED [ChEBI] synonym: "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-1" RELATED InChI [ChEBI] synonym: "KDYFGRWQOYBRFD-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "OC(=O)CCC([O-])=O" RELATED SMILES [ChEBI] xref: Beilstein:3904279 "Beilstein" xref: Gmelin:325292 "Gmelin" xref: Reaxys:3904279 "Reaxys" is_a: CHEBI:26806 ! succinate is_a: CHEBI:35695 ! dicarboxylic acid monoanion relationship: has_role CHEBI:78675 ! fundamental metabolite relationship: is_conjugate_acid_of CHEBI:30031 ! succinate(2-) relationship: is_conjugate_base_of CHEBI:15741 ! succinic acid [Term] id: CHEBI:30780 name: maleate(2-) namespace: chebi_ontology alt_id: CHEBI:14559 alt_id: CHEBI:25118 def: "A C4-dicarboxylate that is the Z-isomer of but-2-enedioate(2-)" [] subset: 3_STAR synonym: "(2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC] synonym: "-2" RELATED CHARGE [ChEBI] synonym: "113.995" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "114.05628" RELATED MASS [ChEBI] synonym: "[O-]C(=O)\\C=C/C([O-])=O" RELATED SMILES [ChEBI] synonym: "C4H2O4" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1-" RELATED InChI [ChEBI] synonym: "male" RELATED [IUPAC] synonym: "maleate" RELATED [UniProt] synonym: "VZCYOOQTPOCHFL-UPHRSURJSA-L" RELATED InChIKey [ChEBI] xref: Beilstein:3588415 "Beilstein" xref: Gmelin:49853 "Gmelin" xref: Reaxys:3588415 "Reaxys" is_a: CHEBI:132951 ! maleate is_a: CHEBI:36180 ! butenedioate relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:37156 ! maleate(1-) [Term] id: CHEBI:30796 name: (R)-malic acid namespace: chebi_ontology alt_id: CHEBI:18686 alt_id: CHEBI:342 alt_id: CHEBI:42060 alt_id: CHEBI:44073 def: "An optically active form of malic acid having (R)-configuration." [] subset: 3_STAR synonym: "(+)-D-malic acid" RELATED [ChEBI] synonym: "(2R)-2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(R)-2-hydroxybutanedioic acid" RELATED [ChEBI] synonym: "0" RELATED CHARGE [ChEBI] synonym: "134.022" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "134.08740" RELATED MASS [ChEBI] synonym: "2-HYDROXY-SUCCINIC ACID" RELATED [PDBeChem] synonym: "BJEPYKJPYRNKOW-UWTATZPHSA-N" RELATED InChIKey [ChEBI] synonym: "C4H6O5" RELATED FORMULA [ChEBI] synonym: "D-Malic acid" RELATED [KEGG_COMPOUND] synonym: "D-malic acid" RELATED [ChEBI] synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1" RELATED InChI [ChEBI] synonym: "O[C@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI] xref: Beilstein:1723540 "Beilstein" xref: CAS:636-61-3 "KEGG COMPOUND" xref: HMDB:HMDB00744 xref: KEGG:C00497 xref: MetaCyc:CPD-660 xref: PDBeChem:DMR xref: PDBeChem:MLT xref: PMID:13842473 "Europe PMC" xref: PMID:22735334 "Europe PMC" xref: PMID:8620111 "Europe PMC" xref: Reaxys:1723540 "Reaxys" xref: Wikipedia:Malic_acid is_a: CHEBI:6650 ! malic acid relationship: is_conjugate_acid_of CHEBI:15588 ! (R)-malate(2-) relationship: is_enantiomer_of CHEBI:30797 ! (S)-malic acid [Term] id: CHEBI:30797 name: (S)-malic acid namespace: chebi_ontology alt_id: CHEBI:18785 alt_id: CHEBI:423 def: "An optically active form of malic acid having (S)-configuration." [] subset: 3_STAR synonym: "(-)-L-malic acid" RELATED [ChEBI] synonym: "(2S)-2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "(S)-(-)-Hydroxysuccinic acid" RELATED [HMDB] synonym: "0" RELATED CHARGE [ChEBI] synonym: "134.022" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "134.08744" RELATED MASS [ChEBI] synonym: "BJEPYKJPYRNKOW-REOHCLBHSA-N" RELATED InChIKey [ChEBI] synonym: "C4H6O5" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1" RELATED InChI [ChEBI] synonym: "L-2-Hydroxybutanedioic acid" RELATED [KEGG_COMPOUND] synonym: "L-Apple acid" RELATED [KEGG_COMPOUND] synonym: "L-Malic acid" RELATED [KEGG_COMPOUND] synonym: "L-malic acid" RELATED [ChEBI] synonym: "Malate" RELATED [KEGG_COMPOUND] synonym: "Malic acid" RELATED [KEGG_COMPOUND] synonym: "O[C@@H](CC(O)=O)C(O)=O" RELATED SMILES [ChEBI] synonym: "S-2-Hydroxybutanedioic acid" RELATED [HMDB] xref: Beilstein:1723541 "Beilstein" xref: CAS:97-67-6 "NIST Chemistry WebBook" xref: HMDB:HMDB00156 xref: KEGG:C00149 xref: KNApSAcK:C00001192 xref: MetaCyc:MAL xref: PDBeChem:LMR xref: PMID:22452826 "Europe PMC" xref: Reaxys:1723541 "Reaxys" is_a: CHEBI:6650 ! malic acid relationship: is_conjugate_acid_of CHEBI:15589 ! (S)-malate(2-) relationship: is_enantiomer_of CHEBI:30796 ! (R)-malic acid [Term] id: CHEBI:30812 name: iron dichloride namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "125.873" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "126.75040" RELATED MASS [ChEBI] synonym: "[FeCl2]" RELATED [MolBase] synonym: "Cl2Fe" RELATED FORMULA [ChEBI] synonym: "Cl[Fe]Cl" RELATED SMILES [ChEBI] synonym: "FeCl2" RELATED [IUPAC] synonym: "ferrous chloride" RELATED [ChemIDplus] synonym: "InChI=1S/2ClH.Fe/h2*1H;/q;;+2/p-2" RELATED InChI [ChEBI] synonym: "iron dichloride" EXACT IUPAC_NAME [IUPAC] synonym: "iron(2+) chloride" EXACT IUPAC_NAME [IUPAC] synonym: "iron(II) chloride" EXACT IUPAC_NAME [IUPAC] synonym: "NMCUIPGRVMDVDB-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] xref: CAS:7758-94-3 "NIST Chemistry WebBook" xref: Drug_Central:4543 "DrugCentral" xref: Gmelin:1398 "Gmelin" xref: MolBase:315 xref: Wikipedia:Iron(II)_chloride is_a: CHEBI:33892 ! iron coordination entity [Term] id: CHEBI:30813 name: decanoic acid namespace: chebi_ontology alt_id: CHEBI:23572 alt_id: CHEBI:41906 alt_id: CHEBI:4347 def: "A C10, straight-chain saturated fatty acid." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "1-nonanecarboxylic acid" RELATED [ChemIDplus] synonym: "10:0" RELATED [ChEBI] synonym: "172.146" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "172.265" RELATED MASS [ChEBI] synonym: "C(CCCCCC)CCC(=O)O" RELATED SMILES [ChEBI] synonym: "C10:0" RELATED [ChEBI] synonym: "C10H20O2" RELATED FORMULA [ChEBI] synonym: "capric acid" RELATED [ChEBI] synonym: "caprinic acid" RELATED [NIST_Chemistry_WebBook] synonym: "CH3-[CH2]8-COOH" RELATED [IUPAC] synonym: "Decanoate" RELATED [KEGG_COMPOUND] synonym: "DECANOIC ACID" EXACT [PDBeChem] synonym: "Decanoic acid" EXACT [KEGG_COMPOUND] synonym: "decanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "decoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "Decylic acid" RELATED [KEGG_COMPOUND] synonym: "Dekansaeure" RELATED [ChEBI] synonym: "GHVNFZFCNZKVNT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)" RELATED InChI [ChEBI] synonym: "Kaprinsaeure" RELATED [ChEBI] synonym: "n-Capric acid" RELATED [KEGG_COMPOUND] synonym: "n-decanoic acid" RELATED [NIST_Chemistry_WebBook] synonym: "n-decoic acid" RELATED [ChemIDplus] synonym: "n-decylic acid" RELATED [ChemIDplus] xref: Beilstein:1754556 "Beilstein" xref: CAS:334-48-5 "ChemIDplus" xref: DrugBank:DB03600 xref: ECMDB:ECMDB21204 xref: Gmelin:69184 "Gmelin" xref: HMDB:HMDB00511 xref: KEGG:C01571 xref: KNApSAcK:C00001213 xref: LIPID_MAPS_instance:LMFA01010010 "LIPID MAPS" xref: MetaCyc:CPD-3617 xref: PDBeChem:DKA xref: PMID:19168249 "Europe PMC" xref: PMID:20661498 "Europe PMC" xref: PMID:24284257 "Europe PMC" xref: PMID:24357269 "Europe PMC" xref: YMDB:YMDB00677 is_a: CHEBI:39418 ! straight-chain saturated fatty acid is_a: CHEBI:59554 ! medium-chain fatty acid relationship: has_parent_hydride CHEBI:41808 ! decane relationship: has_role CHEBI:27311 ! volatile oil component relationship: has_role CHEBI:33282 ! antibacterial agent relationship: has_role CHEBI:67079 ! anti-inflammatory agent relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite relationship: is_conjugate_acid_of CHEBI:27689 ! decanoate [Term] id: CHEBI:30849 name: L-arabinose namespace: chebi_ontology alt_id: CHEBI:13076 def: "The L-enantiomer of arabinose." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "150.12990" RELATED MASS [ChEBI] synonym: "C5H10O5" RELATED FORMULA [ChEBI] synonym: "L-Ara" RELATED [JCBN] synonym: "L-arabino-pentose" EXACT IUPAC_NAME [IUPAC] synonym: "L-arabinose" EXACT IUPAC_NAME [IUPAC] xref: CAS:5328-37-0 "ChemIDplus" xref: PMID:17336832 "Europe PMC" xref: PMID:23545138 "Europe PMC" xref: PMID:23949136 "Europe PMC" xref: PMID:24078190 "Europe PMC" xref: PMID:24195072 "Europe PMC" is_a: CHEBI:22599 ! arabinose relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: has_role CHEBI:84735 ! algal metabolite [Term] id: CHEBI:30852 name: galactaric acid namespace: chebi_ontology alt_id: CHEBI:24137 alt_id: CHEBI:4130 alt_id: CHEBI:5250 def: "A hexaric acid resulting from formal oxidative ring cleavage of galactose." [] subset: 3_STAR synonym: "(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "210.038" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "210.13880" RELATED MASS [ChEBI] synonym: "acido galactarico" RELATED [ChEBI] synonym: "acido mucico" RELATED [ChEBI] synonym: "C6H10O8" RELATED FORMULA [KEGG_COMPOUND] synonym: "DSLZVSRJTYRBFB-DUHBMQHGSA-N" RELATED InChIKey [ChEBI] synonym: "Galactaric acid" EXACT [KEGG_COMPOUND] synonym: "Galactarsaeure" RELATED [ChEBI] synonym: "Galactosaccharic acid" RELATED [HMDB] synonym: "Galaktarsaeure" RELATED [ChEBI] synonym: "InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-" RELATED InChI [ChEBI] synonym: "meso-galactaric acid" EXACT IUPAC_NAME [IUPAC] synonym: "Mucic acid" RELATED [KEGG_COMPOUND] synonym: "Mucinsaeure" RELATED [ChEBI] synonym: "O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O" RELATED SMILES [ChEBI] synonym: "Saccharolactic acid" RELATED [HMDB] synonym: "Schleimsaeure" RELATED [ChemIDplus] xref: Beilstein:1728117 "ChemIDplus" xref: CAS:526-99-8 "KEGG COMPOUND" xref: Gmelin:165629 "Gmelin" xref: HMDB:HMDB00639 xref: KEGG:C00879 xref: MetaCyc:D-GALACTARATE xref: Patent:WO2010072902 xref: PMID:11675026 "Europe PMC" xref: PMID:12459157 "Europe PMC" xref: PMID:1288842 "Europe PMC" xref: PMID:16667263 "Europe PMC" xref: PMID:23052862 "Europe PMC" xref: Reaxys:1728117 "Reaxys" xref: Wikipedia:Galactaric_acid is_a: CHEBI:24577 ! hexaric acid relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:35390 ! galactarate(1-) [Term] id: CHEBI:30854 name: indole-3-acetate namespace: chebi_ontology alt_id: CHEBI:14447 alt_id: CHEBI:14452 alt_id: CHEBI:24801 def: "An indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-acetic acid." [] subset: 3_STAR synonym: "(indol-3-yl)acetate" RELATED [UniProt] synonym: "-1" RELATED CHARGE [ChEBI] synonym: "174.056" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "174.17660" RELATED MASS [ChEBI] synonym: "1H-indol-3-ylacetate" EXACT IUPAC_NAME [IUPAC] synonym: "2-(indol-3-yl)ethanoate" RELATED [ChEBI] synonym: "[O-]C(=O)Cc1c[nH]c2ccccc12" RELATED SMILES [ChEBI] synonym: "C10H8NO2" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1" RELATED InChI [ChEBI] synonym: "SEOVTRFCIGRIMH-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] xref: Beilstein:3906817 "Beilstein" xref: Gmelin:329972 "Gmelin" xref: Reaxys:3906817 "Reaxys" is_a: CHEBI:38468 ! indol-3-yl carboxylic acid anion relationship: has_role CHEBI:75772 ! Saccharomyces cerevisiae metabolite relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_base_of CHEBI:16411 ! indole-3-acetic acid [Term] id: CHEBI:30879 name: alcohol namespace: chebi_ontology alt_id: CHEBI:13804 alt_id: CHEBI:22288 alt_id: CHEBI:2553 def: "A compound in which a hydroxy group, -OH, is attached to a saturated carbon atom." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "17.003" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "Alcohol" EXACT [KEGG_COMPOUND] synonym: "alcohols" EXACT IUPAC_NAME [IUPAC] synonym: "an alcohol" RELATED [UniProt] synonym: "HOR" RELATED FORMULA [ChEBI] synonym: "O[*]" RELATED SMILES [ChEBI] xref: KEGG:C00069 is_a: CHEBI:33822 ! organic hydroxy compound [Term] id: CHEBI:30911 name: glucitol namespace: chebi_ontology alt_id: CHEBI:15093 alt_id: CHEBI:26724 alt_id: CHEBI:26726 alt_id: CHEBI:33795 alt_id: CHEBI:33796 alt_id: CHEBI:9201 subset: 3_STAR synonym: "C6H14O6" RELATED FORMULA [ChEBI] synonym: "glucitol" EXACT IUPAC_NAME [IUPAC] synonym: "gulitol" RELATED [ChEBI] synonym: "rel-(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" RELATED [IUPAC] synonym: "Sorbitol" RELATED [KEGG_COMPOUND] synonym: "sorbitol" RELATED [UniProt] xref: Beilstein:1721909 "Beilstein" xref: Gmelin:83165 "Gmelin" xref: Wikipedia:Sorbitol is_a: CHEBI:24583 ! hexitol relationship: has_role CHEBI:76924 ! plant metabolite [Term] id: CHEBI:30924 name: L-tartrate(2-) namespace: chebi_ontology alt_id: CHEBI:10961 alt_id: CHEBI:11018 alt_id: CHEBI:18711 subset: 3_STAR synonym: "(+)-tartrate" RELATED [ChEBI] synonym: "(2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "(2R,3R)-2,3-dihydroxysuccinate" RELATED [ChEBI] synonym: "(2R,3R)-tartrate" RELATED [UniProt] synonym: "(2R,3R)-tartrate" RELATED [ChEBI] synonym: "(R,R)-Tartrate" RELATED [KEGG_COMPOUND] synonym: "-2" RELATED CHARGE [ChEBI] synonym: "148.001" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "148.07096" RELATED MASS [ChEBI] synonym: "C4H4O6" RELATED FORMULA [ChEBI] synonym: "FEWJPZIEWOKRBE-JCYAYHJZSA-L" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1" RELATED InChI [ChEBI] synonym: "L-threarate" RELATED [ChEBI] synonym: "O[C@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI] xref: Beilstein:3906378 "Beilstein" xref: CAS:87-69-4 "KEGG COMPOUND" xref: Gmelin:305937 "Gmelin" xref: KEGG:C00898 is_a: CHEBI:15193 ! tartrate(2-) relationship: is_conjugate_base_of CHEBI:35398 ! L-tartrate(1-) relationship: is_enantiomer_of CHEBI:30927 ! D-tartrate(2-) [Term] id: CHEBI:30927 name: D-tartrate(2-) namespace: chebi_ontology alt_id: CHEBI:11077 alt_id: CHEBI:18807 subset: 3_STAR synonym: "(-)-tartrate" RELATED [ChEBI] synonym: "(2S,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "(2S,3S)-2,3-dihydroxysuccinate" RELATED [ChEBI] synonym: "(2S,3S)-tartrate" RELATED [ChEBI] synonym: "(S,S)-tartrate" RELATED [UniProt] synonym: "-2" RELATED CHARGE [ChEBI] synonym: "148.001" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "148.07096" RELATED MASS [ChEBI] synonym: "C4H4O6" RELATED FORMULA [ChEBI] synonym: "D-threarate" RELATED [ChEBI] synonym: "FEWJPZIEWOKRBE-LWMBPPNESA-L" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1" RELATED InChI [ChEBI] synonym: "O[C@@H]([C@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI] xref: Beilstein:5740672 "Beilstein" xref: Gmelin:326909 "Gmelin" is_a: CHEBI:15193 ! tartrate(2-) relationship: is_conjugate_base_of CHEBI:35399 ! D-tartrate(1-) relationship: is_enantiomer_of CHEBI:30924 ! L-tartrate(2-) [Term] id: CHEBI:30928 name: meso-tartrate(2-) namespace: chebi_ontology alt_id: CHEBI:12824 alt_id: CHEBI:25207 subset: 3_STAR synonym: "(2R,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "(2R,3S)-2,3-dihydroxysuccinate" RELATED [ChEBI] synonym: "(2R,3S)-tartrate" RELATED [UniProt] synonym: "(2R,3S)-tartrate" RELATED [ChEBI] synonym: "-2" RELATED CHARGE [ChEBI] synonym: "148.001" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "148.07096" RELATED MASS [ChEBI] synonym: "C4H4O6" RELATED FORMULA [ChEBI] synonym: "erythrarate" RELATED [ChEBI] synonym: "FEWJPZIEWOKRBE-XIXRPRMCSA-L" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+" RELATED InChI [ChEBI] synonym: "O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI] xref: Beilstein:3906377 "Beilstein" xref: Gmelin:326908 "Gmelin" is_a: CHEBI:30929 ! 2,3-dihydroxybutanedioate relationship: is_conjugate_base_of CHEBI:35400 ! meso-tartrate(1-) [Term] id: CHEBI:30929 name: 2,3-dihydroxybutanedioate namespace: chebi_ontology alt_id: CHEBI:26850 def: "A tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate." [] subset: 3_STAR synonym: "-2" RELATED CHARGE [ChEBI] synonym: "148.001" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "148.07096" RELATED MASS [ChEBI] synonym: "2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC] synonym: "2,3-dihydroxysuccinate" RELATED [ChEBI] synonym: "C4H4O6" RELATED FORMULA [ChEBI] synonym: "FEWJPZIEWOKRBE-UHFFFAOYSA-L" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2" RELATED InChI [ChEBI] synonym: "OC(C(O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI] synonym: "tartrate" RELATED [UniProt] xref: Beilstein:1876435 "Beilstein" is_a: CHEBI:132950 ! tartrate is_a: CHEBI:61336 ! C4-dicarboxylate relationship: has_role CHEBI:76924 ! plant metabolite relationship: has_role CHEBI:76967 ! human xenobiotic metabolite relationship: is_conjugate_base_of CHEBI:48929 ! 3-carboxy-2,3-dihydroxypropanoate [Term] id: CHEBI:30938 name: 6-aminopenicillanate namespace: chebi_ontology alt_id: CHEBI:12207 alt_id: CHEBI:20704 subset: 3_STAR synonym: "(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" EXACT IUPAC_NAME [IUPAC] synonym: "-1" RELATED CHARGE [ChEBI] synonym: "215.049" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "215.25062" RELATED MASS [ChEBI] synonym: "[H][C@@]1(N)C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C([O-])=O" RELATED SMILES [ChEBI] synonym: "C8H11N2O3S" RELATED FORMULA [ChEBI] synonym: "InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1" RELATED InChI [ChEBI] synonym: "NGHVIOIJCVXTGV-ALEPSDHESA-M" RELATED InChIKey [ChEBI] xref: Gmelin:604420 "Gmelin" xref: KEGG:C02954 "ChEBI" is_a: CHEBI:51356 ! penicillinate anion relationship: is_conjugate_acid_of CHEBI:16705 ! 6-aminopenicillanic acid relationship: is_conjugate_base_of CHEBI:57869 ! 6-aminopenicillanic acid zwitterion [Term] id: CHEBI:3098 name: bile acid namespace: chebi_ontology def: "Any member of a group of steroid carboxylic acids occuring in bile, where they are present as the sodium salts of their amides with glycine or taurine." [] subset: 3_STAR synonym: "Bile acid" EXACT [KEGG_COMPOUND] synonym: "bile acids" RELATED [ChEBI] synonym: "Bile salt" RELATED [KEGG_COMPOUND] synonym: "Gallensaeure" RELATED [ChEBI] synonym: "Gallensaeuren" RELATED [ChEBI] xref: KEGG:C01558 is_a: CHEBI:24663 ! hydroxy-5beta-cholanic acid is_a: CHEBI:25384 ! monocarboxylic acid relationship: is_conjugate_acid_of CHEBI:36235 ! bile acid anion [Term] id: CHEBI:30985 name: 4,4'-bipyridine namespace: chebi_ontology def: "A bipyridine in which the two pyridine moieties are linked by a bond between positions C-4 and C-4'." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "156.069" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "156.18400" RELATED MASS [ChEBI] synonym: "4,4'-bipyridine" EXACT IUPAC_NAME [IUPAC] synonym: "4,4'-bipyridyl" RELATED [ChemIDplus] synonym: "4,4'-bpy" RELATED [IUPAC] synonym: "4,4'-dipyridine" RELATED [NIST_Chemistry_WebBook] synonym: "4,4'-dipyridyl" RELATED [NIST_Chemistry_WebBook] synonym: "4,4-Bipyridin" RELATED [ChEBI] synonym: "4-(4-pyridyl)pyridine" RELATED [ChemIDplus] synonym: "C10H8N2" RELATED FORMULA [ChEBI] synonym: "c1cc(ccn1)-c1ccncc1" RELATED SMILES [ChEBI] synonym: "gamma,gamma'-bipyridyl" RELATED [NIST_Chemistry_WebBook] synonym: "gamma,gamma'-dipyridyl" RELATED [NIST_Chemistry_WebBook] synonym: "InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H" RELATED InChI [ChEBI] synonym: "MWVTWFVJZLCBMC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:113176 "Beilstein" xref: CAS:553-26-4 "NIST Chemistry WebBook" xref: Gmelin:3759 "Gmelin" xref: PMID:24022647 "Europe PMC" xref: PMID:24358992 "Europe PMC" xref: PMID:24446585 "Europe PMC" xref: Reaxys:113176 "Reaxys" xref: Wikipedia:4\,4%27-Bipyridine is_a: CHEBI:35545 ! bipyridine [Term] id: CHEBI:31011 name: valerate namespace: chebi_ontology alt_id: CHEBI:14751 alt_id: CHEBI:25890 def: "A short-chain fatty acid anion that is the conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals." [] subset: 3_STAR synonym: "-1" RELATED CHARGE [ChEBI] synonym: "101.060" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "101.12376" RELATED MASS [ChEBI] synonym: "C5H9O2" RELATED FORMULA [ChEBI] synonym: "CCCCC([O-])=O" RELATED SMILES [ChEBI] synonym: "CH3-[CH2]3-COO(-)" RELATED [IUPAC] synonym: "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1" RELATED InChI [ChEBI] synonym: "n-propylacetate" RELATED [ChEBI] synonym: "NQPDZGIKBAWPEJ-UHFFFAOYSA-M" RELATED InChIKey [ChEBI] synonym: "pentanoate" EXACT IUPAC_NAME [IUPAC] synonym: "pentanoate" RELATED [UniProt] synonym: "pentanoic acid, ion(1-)" RELATED [ChemIDplus] xref: Beilstein:3903735 "Beilstein" xref: CAS:10023-74-2 "ChemIDplus" xref: Gmelin:325619 "Gmelin" xref: PMID:17314444 "Europe PMC" xref: PMID:18783570 "Europe PMC" xref: Reaxys:3903735 "Reaxys" is_a: CHEBI:58951 ! short-chain fatty acid anion is_a: CHEBI:58954 ! straight-chain saturated fatty acid anion relationship: has_role CHEBI:76924 ! plant metabolite relationship: is_conjugate_base_of CHEBI:17418 ! valeric acid [Term] id: CHEBI:3110 name: biotinyl-5'-AMP namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "5'-O-[hydroxy({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC] synonym: "573.141" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "573.51786" RELATED MASS [ChEBI] synonym: "[H][C@]12CS[C@@H](CCCCC(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2" RELATED SMILES [ChEBI] synonym: "Biotinyl-5'-AMP" EXACT [KEGG_COMPOUND] synonym: "C20H28N7O9PS" RELATED FORMULA [KEGG_COMPOUND] synonym: "InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1" RELATED InChI [ChEBI] synonym: "UTQCSTJVMLODHM-RHCAYAJFSA-N" RELATED InChIKey [ChEBI] xref: KEGG:C05921 xref: Reaxys:20733000 "Reaxys" is_a: CHEBI:37021 ! purine ribonucleoside 5'-monophosphate relationship: has_functional_parent CHEBI:15956 ! biotin relationship: has_functional_parent CHEBI:16027 ! AMP relationship: has_role CHEBI:75771 ! mouse metabolite relationship: has_role CHEBI:77746 ! human metabolite relationship: is_conjugate_acid_of CHEBI:62414 ! biotinyl-5'-AMP(1-) [Term] id: CHEBI:31206 name: ammonium chloride namespace: chebi_ontology def: "An inorganic chloride having ammonium as the counterion." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "53.003" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "53.003" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "53.49120" RELATED MASS [ChEBI] synonym: "[Cl-].[H][N+]([H])([H])[H]" RELATED SMILES [ChEBI] synonym: "[NH4]Cl" RELATED [IUPAC] synonym: "Ammonium chloride" EXACT [KEGG_COMPOUND] synonym: "ammonium chloride" EXACT IUPAC_NAME [IUPAC] synonym: "Ammoniumchlorid" RELATED [NIST_Chemistry_WebBook] synonym: "azanium chloride" RELATED [ChEBI] synonym: "Cl.H4N" RELATED FORMULA [KEGG_COMPOUND] synonym: "ClH4N" RELATED FORMULA [ChEBI] synonym: "InChI=1S/ClH.H3N/h1H;1H3" RELATED InChI [ChEBI] synonym: "NH4Cl" RELATED [IUPAC] synonym: "NLXLAEXVIDQMFP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: CAS:12125-02-9 "ChemIDplus" xref: Gmelin:10120 "Gmelin" xref: KEGG:C12538 xref: KEGG:D01139 xref: Wikipedia:Ammonium_Chloride is_a: CHEBI:36093 ! inorganic chloride is_a: CHEBI:47704 ! ammonium salt [Term] id: CHEBI:31460 name: desferrioxamine B mesylate namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "656.341" RELATED MONOISOTOPIC_MASS [ChEBI] synonym: "656.341" RELATED MONOISOTOPIC_MASS [KEGG_DRUG] synonym: "656.79092" RELATED MASS [ChEBI] synonym: "[H+].CS([O-])(=O)=O.CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN" RELATED SMILES [ChEBI] synonym: "C25H48N6O8.CH4SO3" RELATED FORMULA [KEGG_DRUG] synonym: "C26H52N6SO11" RELATED FORMULA [ChEBI] synonym: "Deferoxamine B mesylate" RELATED [ChemIDplus] synonym: "Deferoxamine mesylate" RELATED [ChemIDplus] synonym: "Deferoxamine methanesulfonate" RELATED [ChemIDplus] synonym: "Desferal" RELATED BRAND_NAME [DrugBank] synonym: "Desferin" RELATED BRAND_NAME [DrugBank] synonym: "Desferrioxamine mesylate" RELATED [ChemIDplus] synonym: "Desferrioxamine methanesulfonate" RELATED [ChemIDplus] synonym: "IDDIJAWJANBQLJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)" RELATED InChI [ChEBI] synonym: "N'-{5-[acetyl(hydroxy)amino]pentyl}-N-(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)-N-hydroxybutanediamide methanesulfonate" EXACT IUPAC_NAME [IUPAC] xref: Beilstein:6047788 "Beilstein" xref: CAS:138-14-7 "ChemIDplus" xref: DrugBank:DB00746 xref: KEGG:D01186 is_a: CHEBI:38037 ! methanesulfonate salt relationship: has_part CHEBI:4356 ! desferrioxamine B relationship: has_role CHEBI:38157 ! iron chelator relationship: has_role CHEBI:50247 ! antidote [Term] id: CHEBI:32114 name: salicylamide namespace: chebi_ontology def: "The simplest member of the class of salicylamides derived from salicylic acid." [] subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "137.048" RELATED MONOISOTOPIC_MASS [KEGG_DRUG] synonym: "137.13600" RELATED MASS [ChEBI] synonym: "2-Carbamoylphenol" RELATED [ChemIDplus] synonym: "2-Carboxamidophenol" RELATED [ChemIDplus] synonym: "2-Hydroxybenzamide" RELATED [ChemIDplus] synonym: "2-hydroxybenzamide" EXACT IUPAC_NAME [IUPAC] synonym: "C7H7NO2" RELATED FORMULA [KEGG_DRUG] synonym: "InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)" RELATED InChI [ChEBI] synonym: "NC(=O)c1ccccc1O" RELATED SMILES [ChEBI] synonym: "o-Hydroxybenzamide" RELATED [ChemIDplus] synonym: "OHB" RELATED [NIST_Chemistry_WebBook] synonym: "salicilamida" RELATED INN [ChemIDplus] synonym: "salicylamide" RELATED INN [KEGG_DRUG] synonym: "salicylamidum" RELATED INN [ChemIDplus] synonym: "Salicylic Acid amide" RELATED [NIST_Chemistry_WebBook] synonym: "SKZKKFZAGNVIMN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:742439 "Beilstein" xref: CAS:65-45-2 "NIST Chemistry WebBook" xref: Drug_Central:2415 "DrugCentral" xref: DrugBank:DB08797 xref: Gmelin:142521 "Gmelin" xref: KEGG:D01811 xref: PDBeChem:OHB xref: PMID:14729655 "Europe PMC" xref: PMID:1650428 "Europe PMC" xref: PMID:22530891 "Europe PMC" xref: Reaxys:742439 "Reaxys" xref: Wikipedia:Salicylamide is_a: CHEBI:33853 ! phenols is_a: CHEBI:53443 ! salicylamides relationship: has_role CHEBI:35481 ! non-narcotic analgesic relationship: has_role CHEBI:35842 ! antirheumatic drug [Term] id: CHEBI:32234 name: titanium dioxide namespace: chebi_ontology subset: 3_STAR synonym: "0" RELATED CHARGE [ChEBI] synonym: "79.86580" RELATED MASS [ChEBI] synonym: "79.938" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "[TiO2]" RELATED [MolBase] synonym: "bis(oxido)titanium" EXACT IUPAC_NAME [IUPAC] synonym: "dioxido de titanio" RELATED [ChEBI] synonym: "dioxyde de titane" RELATED [ChEBI] synonym: "E 171" RELATED [ChEBI] synonym: "GWEVSGVZZGPLCZ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI] synonym: "InChI=1S/2O.Ti" RELATED InChI [ChEBI] synonym: "O2Ti" RELATED FORMULA [KEGG_COMPOUND] synonym: "O=[Ti]=O" RELATED SMILES [ChEBI] synonym: "oxido de titanio(IV)" RELATED [ChEBI] synonym: "TiO2" RELATED [IUPAC] synonym: "Titandioxid" RELATED [ChemIDplus] synonym: "titania" RELATED [ChemIDplus] synonym: "Titanium dioxide" EXACT [KEGG_COMPOUND] synonym: "titanium dioxide" EXACT IUPAC_NAME [IUPAC] synonym: "Titanium oxide" RELATED [KEGG_COMPOUND] synonym: "titanium(IV) oxide" EXACT IUPAC_NAME [IUPAC] xref: CAS:13463-67-7 "KEGG COMPOUND" xref: Drug_Central:4237 "DrugCentral" xref: Gmelin:833511 "Gmelin" xref: Gmelin:9354 "Gmelin" xref: KEGG:C13409 xref: KEGG:D01931 xref: MolBase:272 xref: Wikipedia:Titanium_Dioxide is_a: CHEBI:134438 ! titanium oxides relationship: has_role CHEBI:77182 ! food colouring [Term] id: CHEBI:32398 name: D-glyceric acid namespace: chebi_ontology alt_id: CHEBI:21030 alt_id: CHEBI:4187 alt_id: CHEBI:41990 def: "The D-enantiomer of glyceric acid." [] subset: 3_STAR synonym: "(2R)-2,3-dihydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC] synonym: "0" RELATED CHARGE [ChEBI] synonym: "106.027" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND] synonym: "106.07734" RELATED MASS [ChEBI] synonym: "alpha,beta-Hydroxypropionic acid" RELATED [HMDB] synonym: "C3H6O4" RELATED FORMULA [KEGG_COMPOUND] synonym: "D-Glyceric acid" EXACT [HMDB] synonym: "D-GroA" RELATED [ChEBI] synonym: "Glyceric acid" RELATED [KEGG_COMPOUND] synonym: "InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1" RELATED InChI [ChEBI] synonym: "OC[C@@H](O)C(O)=O" RELATED SMILES [ChEBI] synonym: "R-glyceric acid" RELATED [ChEBI] synonym: "RBNPOMFGQQGHHO-UWTATZPHSA-N" RELATED InChIKey [ChEBI] xref: Beilstein:1721418 "Beilstein" xre